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

C22H30FNO3S2 — CID 88712988

IUPAC2-[[(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
SMILESCS[C@@]1(SCC(N)=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/C22H30FNO3S2/c1-19-8-6-14(25)10-13(19)4-5-16-15-7-9-21(28-3,29-12-18(24)27)20(15,2)11-17(26)22(16,19)23/h6,8,10,15-17,26H,4-5,7,9,11-12H2,1-3H3,(H2,24,27)/t15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKeyHDSPWLKKCYECRE-OAUGPMCWSA-N
MW439.62 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 88712988) has the molecular formula C22H30FNO3S2 and a molecular weight of 439.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID88712988
Molecular FormulaC22H30FNO3S2
Molecular Weight439.62 g/mol
Exact Mass439.17
IUPAC Name2-[[(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
SMILESCS[C@@]1(SCC(N)=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/C22H30FNO3S2/c1-19-8-6-14(25)10-13(19)4-5-16-15-7-9-21(28-3,29-12-18(24)27)20(15,2)11-17(26)22(16,19)23/h6,8,10,15-17,26H,4-5,7,9,11-12H2,1-3H3,(H2,24,27)/t15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKeyHDSPWLKKCYECRE-OAUGPMCWSA-N
XLogP3.63
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
[(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
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,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,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
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
(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-[(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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS[C@@]1(SCC(N)=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 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?
The InChIKey is HDSPWLKKCYECRE-OAUGPMCWSA-N. The full InChI is InChI=1S/C22H30FNO3S2/c1-19-8-6-14(25)10-13(19)4-5-16-15-7-9-21(28-3,29-12-18(24)27)20(15,2)11-17(26)22(16,19)23/h6,8,10,15-17,26H,4-5,7,9,11-12H2,1-3H3,(H2,24,27)/t15-,16-,17-,19-,20-,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.62 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88712988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).