(8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C26H30ClFO3S — CID 70567398

IUPAC(8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](Cl)([S@](=O)Cc4ccccc4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C26H30ClFO3S/c1-23-12-10-19(29)14-18(23)8-9-21-20-11-13-25(27,24(20,2)15-22(30)26(21,23)28)32(31)16-17-6-4-3-5-7-17/h3-7,10,12,14,20-22,30H,8-9,11,13,15-16H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,32+/m0/s1
InChIKeyHKZKVDCEVCEJFU-FFHUDUJDSA-N
MW477.04 g/mol
LogP5.24
Rot. Bonds3

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

(8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70567398) has the molecular formula C26H30ClFO3S and a molecular weight of 477.04 g/mol. Its IUPAC name is (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID70567398
Molecular FormulaC26H30ClFO3S
Molecular Weight477.04 g/mol
Exact Mass476.16
IUPAC Name(8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](Cl)([S@](=O)Cc4ccccc4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C26H30ClFO3S/c1-23-12-10-19(29)14-18(23)8-9-21-20-11-13-25(27,24(20,2)15-22(30)26(21,23)28)32(31)16-17-6-4-3-5-7-17/h3-7,10,12,14,20-22,30H,8-9,11,13,15-16H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,32+/m0/s1
InChIKeyHKZKVDCEVCEJFU-FFHUDUJDSA-N
XLogP5.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.04
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 70567398) is (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](Cl)([S@](=O)Cc4ccccc4)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HKZKVDCEVCEJFU-FFHUDUJDSA-N. The full InChI is InChI=1S/C26H30ClFO3S/c1-23-12-10-19(29)14-18(23)8-9-21-20-11-13-25(27,24(20,2)15-22(30)26(21,23)28)32(31)16-17-6-4-3-5-7-17/h3-7,10,12,14,20-22,30H,8-9,11,13,15-16H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,32+/m0/s1.
What are the key properties of (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 477.04 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70567398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).