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

C23H31FO4S2 — CID 88716451

IUPAC[(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate
SMILESCS[C@]1(SCOC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C23H31FO4S2/c1-14(25)28-13-30-22(29-4)10-8-17-18-6-5-15-11-16(26)7-9-20(15,2)23(18,24)19(27)12-21(17,22)3/h7,9,11,17-19,27H,5-6,8,10,12-13H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyKZXPBRVCOIYYAZ-FQJIPJFPSA-N
MW454.63 g/mol
LogP4.67
Rot. Bonds4

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

[(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate (PubChem CID 88716451) has the molecular formula C23H31FO4S2 and a molecular weight of 454.63 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate
PubChem CID88716451
Molecular FormulaC23H31FO4S2
Molecular Weight454.63 g/mol
Exact Mass454.16
IUPAC Name[(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate
SMILESCS[C@]1(SCOC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C23H31FO4S2/c1-14(25)28-13-30-22(29-4)10-8-17-18-6-5-15-11-16(26)7-9-20(15,2)23(18,24)19(27)12-21(17,22)3/h7,9,11,17-19,27H,5-6,8,10,12-13H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyKZXPBRVCOIYYAZ-FQJIPJFPSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-[[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]acetamide
CID 88712988
(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 3069792
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] ethanethioate
CID 88666677
[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 54139384
[2-[(8R,9R,10S,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397658
[2-[(9R,11S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 9563
(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-(2,2,2-trifluoroethylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88713568
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684403
(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54535827
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684209
[2-[(8S,9S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12526634
[2-[(8S,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91365153

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate (CID 88716451) is [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate is CS[C@]1(SCOC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate?
The InChIKey is KZXPBRVCOIYYAZ-FQJIPJFPSA-N. The full InChI is InChI=1S/C23H31FO4S2/c1-14(25)28-13-30-22(29-4)10-8-17-18-6-5-15-11-16(26)7-9-20(15,2)23(18,24)19(27)12-21(17,22)3/h7,9,11,17-19,27H,5-6,8,10,12-13H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate?
[(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate has a molecular weight of 454.63 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate is sourced from PubChem (CID 88716451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).