(8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H29F5O2S — CID 154334443

IUPAC(8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCS(=O)c1ccc(C2CC(=O)C=C3CC[C@@H]4C(=C32)CC[C@]2(C)C(C(F)(F)C(F)(F)F)CC[C@@H]42)cc1
InChIInChI=1S/C27H29F5O2S/c1-25-12-11-20-19(22(25)9-10-23(25)26(28,29)27(30,31)32)8-5-16-13-17(33)14-21(24(16)20)15-3-6-18(7-4-15)35(2)34/h3-4,6-7,13,19,21-23H,5,8-12,14H2,1-2H3/t19-,21?,22+,23?,25+,35?/m1/s1
InChIKeyIYIRYQQIWZVDII-BORSEDQKSA-N
MW512.58 g/mol
LogP7.14
Rot. Bonds3

About (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 154334443) has the molecular formula C27H29F5O2S and a molecular weight of 512.58 g/mol. Its IUPAC name is (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID154334443
Molecular FormulaC27H29F5O2S
Molecular Weight512.58 g/mol
Exact Mass512.18
IUPAC Name(8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCS(=O)c1ccc(C2CC(=O)C=C3CC[C@@H]4C(=C32)CC[C@]2(C)C(C(F)(F)C(F)(F)F)CC[C@@H]42)cc1
InChIInChI=1S/C27H29F5O2S/c1-25-12-11-20-19(22(25)9-10-23(25)26(28,29)27(30,31)32)8-5-16-13-17(33)14-21(24(16)20)15-3-6-18(7-4-15)35(2)34/h3-4,6-7,13,19,21-23H,5,8-12,14H2,1-2H3/t19-,21?,22+,23?,25+,35?/m1/s1
InChIKeyIYIRYQQIWZVDII-BORSEDQKSA-N
XLogP7.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 154334443) is (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CS(=O)c1ccc(C2CC(=O)C=C3CC[C@@H]4C(=C32)CC[C@]2(C)C(C(F)(F)C(F)(F)F)CC[C@@H]42)cc1.
What is the InChIKey of (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is IYIRYQQIWZVDII-BORSEDQKSA-N. The full InChI is InChI=1S/C27H29F5O2S/c1-25-12-11-20-19(22(25)9-10-23(25)26(28,29)27(30,31)32)8-5-16-13-17(33)14-21(24(16)20)15-3-6-18(7-4-15)35(2)34/h3-4,6-7,13,19,21-23H,5,8-12,14H2,1-2H3/t19-,21?,22+,23?,25+,35?/m1/s1.
What are the key properties of (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 512.58 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-13-methyl-1-(4-methylsulfinylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154334443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).