S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate

C28H33FO3S2 — CID 88666682

IUPACS-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate
SMILESCCS[C@@]1(SC(=O)c2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H33FO3S2/c1-4-33-27(34-24(32)18-8-6-5-7-9-18)15-13-21-22-11-10-19-16-20(30)12-14-25(19,2)28(22,29)23(31)17-26(21,27)3/h5-9,12,14,16,21-23,31H,4,10-11,13,15,17H2,1-3H3/t21-,22-,23-,25-,26-,27+,28?/m0/s1
InChIKeyXGHIAKBLNPGPPT-WQRLUCDUSA-N
MW500.70 g/mol
LogP6.38
Rot. Bonds4

About S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate

S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate (PubChem CID 88666682) has the molecular formula C28H33FO3S2 and a molecular weight of 500.70 g/mol. Its IUPAC name is S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate
PubChem CID88666682
Molecular FormulaC28H33FO3S2
Molecular Weight500.70 g/mol
Exact Mass500.19
IUPAC NameS-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate
SMILESCCS[C@@]1(SC(=O)c2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H33FO3S2/c1-4-33-27(34-24(32)18-8-6-5-7-9-18)15-13-21-22-11-10-19-16-20(30)12-14-25(19,2)28(22,29)23(31)17-26(21,27)3/h5-9,12,14,16,21-23,31H,4,10-11,13,15,17H2,1-3H3/t21-,22-,23-,25-,26-,27+,28?/m0/s1
InChIKeyXGHIAKBLNPGPPT-WQRLUCDUSA-N
XLogP6.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate with MolForge

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Related Compounds

O-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenacylsulfanylmethanethioate
CID 10793410
(10R,11S,13S,17R)-17-benzylsulfanyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 44381015
(8S,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 56632255
[(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 57104038
(8S,10S,11S,13S,14S)-17,17-bis(benzylsulfanyl)-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 57192558
(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 57264105
16alpha-Benzoyl-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione
CID 68140865
(8S,10S,11S,13S,14S,16R,17S)-17-acetyl-16-benzoyl-9-fluoro-11-hydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68140867
(8S,9R,10S,13S,14S,17S)-17-acetyl-16-benzoyl-9-fluoro-11-hydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68140869
(11beta,17alpha)-9-Fluoro-11-hydroxy-17-(phenylthio)androsta-1,4-dien-3-one
CID 70400495
9-Fluoro-11beta-hydroxy-17,17-bis(phenylthio)androsta-1,4-dien-3-one
CID 86735750
S-[(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate
CID 88666681

Frequently Asked Questions

What is the IUPAC name of S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate?
The IUPAC name of S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate (CID 88666682) is S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate.
What is the SMILES notation for S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate?
The canonical SMILES for S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate is CCS[C@@]1(SC(=O)c2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate?
The InChIKey is XGHIAKBLNPGPPT-WQRLUCDUSA-N. The full InChI is InChI=1S/C28H33FO3S2/c1-4-33-27(34-24(32)18-8-6-5-7-9-18)15-13-21-22-11-10-19-16-20(30)12-14-25(19,2)28(22,29)23(31)17-26(21,27)3/h5-9,12,14,16,21-23,31H,4,10-11,13,15,17H2,1-3H3/t21-,22-,23-,25-,26-,27+,28?/m0/s1.
What are the key properties of S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate?
S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate has a molecular weight of 500.70 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzenecarbothioate is sourced from PubChem (CID 88666682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).