(7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C41H62F2O5S — CID 71021035

IUPAC(7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12CCC3c4ccc(OC5CCCCO5)cc4C(=O)C(CCCCCCCCCSCCCC(F)F)C3C1CC[C@@H]2OC1CCCCO1
InChIInChI=1S/C41H62F2O5S/c1-41-23-22-31-30-19-18-29(47-37-16-8-10-24-45-37)28-33(30)40(44)32(14-7-5-3-2-4-6-12-26-49-27-13-15-36(42)43)39(31)34(41)20-21-35(41)48-38-17-9-11-25-46-38/h18-19,28,31-32,34-39H,2-17,20-27H2,1H3/t31?,32?,34?,35-,37?,38?,39?,41-/m0/s1
InChIKeyUNHIOHILMCFEIR-SEALEQFKSA-N
MW705.00 g/mol
LogP11.13
Rot. Bonds18

About (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 71021035) has the molecular formula C41H62F2O5S and a molecular weight of 705.00 g/mol. Its IUPAC name is (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID71021035
Molecular FormulaC41H62F2O5S
Molecular Weight705.00 g/mol
Exact Mass704.43
IUPAC Name(7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12CCC3c4ccc(OC5CCCCO5)cc4C(=O)C(CCCCCCCCCSCCCC(F)F)C3C1CC[C@@H]2OC1CCCCO1
InChIInChI=1S/C41H62F2O5S/c1-41-23-22-31-30-19-18-29(47-37-16-8-10-24-45-37)28-33(30)40(44)32(14-7-5-3-2-4-6-12-26-49-27-13-15-36(42)43)39(31)34(41)20-21-35(41)48-38-17-9-11-25-46-38/h18-19,28,31-32,34-39H,2-17,20-27H2,1H3/t31?,32?,34?,35-,37?,38?,39?,41-/m0/s1
InChIKeyUNHIOHILMCFEIR-SEALEQFKSA-N
XLogP11.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.00
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 118447780
(7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 10696544
(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 59725640
(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 59403711
(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22941810
(7S,8R,9S,13S,14S)-13-(oxan-2-yloxymethyl)-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-6-one
CID 154294741
[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172866354
(6R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2S)-oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
CID 95162639
3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 123562789
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 20683882
2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide
CID 10794657
(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 10644630

Frequently Asked Questions

What is the IUPAC name of (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 71021035) is (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is C[C@]12CCC3c4ccc(OC5CCCCO5)cc4C(=O)C(CCCCCCCCCSCCCC(F)F)C3C1CC[C@@H]2OC1CCCCO1.
What is the InChIKey of (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is UNHIOHILMCFEIR-SEALEQFKSA-N. The full InChI is InChI=1S/C41H62F2O5S/c1-41-23-22-31-30-19-18-29(47-37-16-8-10-24-45-37)28-33(30)40(44)32(14-7-5-3-2-4-6-12-26-49-27-13-15-36(42)43)39(31)34(41)20-21-35(41)48-38-17-9-11-25-46-38/h18-19,28,31-32,34-39H,2-17,20-27H2,1H3/t31?,32?,34?,35-,37?,38?,39?,41-/m0/s1.
What are the key properties of (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
(7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 705.00 g/mol, XLogP of 11.13, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 71021035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).