UCSF

ZINC03815424

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 23 No

Popular Name: Mestranol Mestranol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 72-33-3 , [72-33-3]

Other Names:

(+)-17-alpha-Ethynyl-17-beta-hydroxy-3-methoxy-1,3,5(10)-estratriene; (+)-17-alpha-Ethynyl-17-beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene; (17-alpha)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol; (17beta)-17-ethynyl-3-(methyloxy)estra-1,3,5(10)-tr

(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene; (+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene; 17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol; 3-Methoxy-17alpha-ethynylestradiol; 3-Methoxy-19-norpregna-1,3,5

(17beta)-17-ethynyl-17-hydroxyestr-5(10)-en-3-one; 17 alpha-hydroxy-19-norpregn-5(10)-en-20-yn-3- one mixt. with (17 alpha)-3-methoxy-19-norpregna- 1,3,5(10)-trien-20-yn-17-ol; 17alpha-Hydroxy-19-norpregn-5(10)-en-20-yn-3-one mixt. with (17alpha)-3-methox

(17beta)-17-ethynyl-3-(methyloxy)estra-1,3,5(10)-trien-17-ol

estr-

.delta.-MVE

17-alpha-Ethinyl estradiol 3-methyl ether

17-alpha-Ethinyl oestradiol 3-methyl ether

17-alpha-Ethynyl-17-hydroxyestren-3-one and ethynylestradiol 3-methyl ether; 17-alpha-Ethynyl-19-nortestosterone and ethynylestradiol 3-methyl ether; 19-Nor-17-alpha-pregn-4-en-20-yn-3-one, 17-hydroxy- mixed with 3-methoxy-19-nor-17-alpha-pregna-1,3,5(10)

17-alpha-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17-beta-ol

17-alpha-Ethynyloestradiol methyl ether

17-eth-1-ynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

17-Ethynyl-3-methoxy-1,3,5(10)-oestratien-17-beta-ol

17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol

17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol

17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol

17-Ethynylestradiol 3-methyl ether

17-Ethynyloestradiol 3-methyl ether

17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether

17alpha-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-

17alpha-Ethinyl estradiol 3-methyl ether

17alpha-Ethinyl oestradiol 3-methyl ether

17alpha-Ethinylestradiol 3-methyl ether

17alpha-Ethynylestradiol 3-methyl ether

17alpha-Ethynylestradiol methyl ether

17alpha-Ethynyloestradiol 3-methyl ether

17beta-Estradiol, 17-ethynyl-, 3-(methyl ether)

3-Methoxy-17-alpha-19-norpregna-1,3,5(10)-trien-20-yn-17-ol

3-Methoxy-17-alpha-ethinylestradiol

3-Methoxy-17-alpha-ethinyloestradiol

3-Methoxy-17-alpha-ethynyl-1,3,5(10)-estratrien-17-beta-ol

3-Methoxy-17-alpha-ethynyl-1,3,5(10)-oestratrien-17-beta-ol

3-Methoxy-17-alpha-ethynylestradiol

3-Methoxy-17-alpha-ethynyloestradiol

3-Methoxy-17-ethynyloestradiol-17-beta

3-Methoxy-17alpha-ethinylestradiol

3-Methoxy-17alpha-ethinyloestradiol

3-Methoxy-17alpha-ethynyl-1,3,5(10)-estratrien-17beta-ol

3-Methoxy-17alpha-ethynyl-1,3,5(10)-oestratrien-17beta-ol

3-Methoxy-17alpha-ethynylestradiol

3-Methoxy-17alpha-ethynyloestradiol

3-Methoxy-19-nor-17-alpha-pregna-1,3,5(10)-trien-20-yn-17-ol

3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-17-ol

3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol

3-Methoxyethynylestradiol

3-Methoxyethynyloestradiol

3-Methylethynylestradiol

3-Methylethynyloestradiol

3-O-Methylethynylestradiol

33355; EE3-ME

43085-54-7

53445-46-8

72-33-3

72-33-3; C07618; Mestranol

72-33-3; D00575; Mestranol (JP16/USP/INN)

72-33-3; Ethynylestradiol 3-methyl ether; Prestwick_966

8027 C. B

8027 C. B.

855871_ALDRICH

AC-13293

AC1L1M7F

AI3-51798

Alpha.-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-meth

BAN

BB_NC-0628

BIDD:ER0199

BPBio1_000915

BRD-K31920458-001-03-8

BRN 2625905

BSPBio_000831

C07618

C21H26O2.C20H26O2; LS-178612; MESTRANOL; NORETHINDRONE; NORETHIN 1/50M-21; NORETHIN 1/50M-28; NORETHINDRONE AND MESTRANOL; NORINYL; NORINYL 1+50 21-DAY; NORINYL 1+50 28-DAY; NORINYL 1+80 21-DAY; NORINYL 1+80 28-DAY; ORTHO-N0VUM 1/80 28; ORTHO-NOVUM 1/50 2

Caswell No. 547A

CCRIS 377

CHEBI:6784

CHEMBL1201151

CID6291

component of Norinyl

component of Norquen

component of Ortho-Novum

component of Ovulen

Compound 33355

CPD000059128

CPD000059128; MESTRANOL; 72-33-3

CPD000059128; MESTRANOL; SAM001246866

D00575

D008656

DAP001014

DB01357

delta-MVE

Devocin

EE(sub3)ME

EE3ME

EINECS 200-777-8

EPA Pesticide Chemical Code 115401

estra-1,3,5(10)-trien-17-ol, 17-ethynyl-3-methoxy-, (17b)-

Estra-1,3,5(10)-trien-17beta-ol, 17-ethynyl-3-methoxy-

Ethinyl Estradiol 3 Methyl Ether

Ethinyl Estradiol 3-Methyl Ether

Ethinylestradiol 3-methyl ether

Ethinyloestradiol 3-methyl ether

Ethynylestradiol 3-methyl ether

Ethynylestradiol methyl ether

Ethynyloestradiol 3-methyl ether

FDA

HMS1570J13

HMS2051J22

HSDB 3588

INN

Inostral (steroid)

JAN

LS-7485

Menophase

Mestranol (BAN

Mestranol (FDA

Mestranol (JP15/USP/INN)

Mestranol [Steroidal oestrogens]

Mestranol [USAN:INN:BAN:JAN]

mestranol; mestranolum

Mestranolo

Mestranolo [DCIT]

Mestranolum

Mestranolum [INN-Latin]

MFCD00003689

MFCD06738111

MLS000028595

MLS001077321

MolPort-002-507-152

N/A

NCGC00093347-02

NCGC00179410-01

Norquen

NSC 84032

NSC84032

Ovastol

Prestwick0_000846

Prestwick1_000846

Prestwick2_000846

Prestwick3_000846

Prestwick_966

S2125_Selleck

SAM001246866

SC 4725

SMR000059128

SPBio_002752

UNII-B2V233XGE7

USAN

USAN)

USP

USP)

ZINC03815424

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.20 8 -5.58 1 2 0 29 310.437 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.77e-03 g/l DrugBank-approved
Patent Database Links EP1535618; EP1806131; EP1857111; US2007207945; US2007248658; US2008255073; WO2007106264; WO2007124250; WO2007131805 ChEBI
Therapy estrogen, with progesterone as oral contraceptive SMDC Pharmakon
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : 855871 NIH Clinical Collection via PubChem
Target NULL Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: 855871 NIH Clinical Collection via PubChem

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Analogs ( Draw Identity 99% 90% 80% 70% )