(Q76414982)

English

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

3-oxo-Delta(1),Delta(4)-steroid

1 reference

based on heuristic

inferred from SMILES

mass

412.1519867519999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₁H₂₆F₂O₄S

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canonical SMILES

CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)S

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)S)O)C)O)F)C)F

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Identifiers

InChI

InChI=1S/C21H26F2O4S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,27)17(26)28/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28)/t10-,12+,13+,15+,16+,18+,19+,20+,21+/m1/s1

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InChIKey

GLAJUXBOZSWZMM-IDIDPBNYSA-N

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CAS Registry Number

80473-92-3

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stated in

CAS (formerly Chemical Abstracts Service)

retrieved

25 January 2022

PubChem CID

10024665

1 reference

matched by identifier from

InChIKey

GLAJUXBOZSWZMM-IDIDPBNYSA-N

1 reference

1 reference

matched by identifier from

InChIKey

GLAJUXBOZSWZMM-IDIDPBNYSA-N

UNII

Q4ED6D7A2N

1 reference

matched by identifier from

InChIKey

GLAJUXBOZSWZMM-IDIDPBNYSA-N

(Q76414982)

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

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