(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione

C27H32O2S — CID 56618544

IUPAC(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2SCCc1ccccc1
InChIInChI=1S/C27H32O2S/c1-26-14-12-20(28)16-19(26)8-9-21-22-10-11-24(27(22,2)17-23(29)25(21)26)30-15-13-18-6-4-3-5-7-18/h3-7,12,14,16,21-22,24-25H,8-11,13,15,17H2,1-2H3/t21-,22-,24+,25+,26-,27-/m0/s1
InChIKeyIFVPIDGDWGJNFB-XISQYIGNSA-N
MW420.62 g/mol
LogP5.82
Rot. Bonds4

About (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 56618544) has the molecular formula C27H32O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID56618544
Molecular FormulaC27H32O2S
Molecular Weight420.62 g/mol
Exact Mass420.21
IUPAC Name(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2SCCc1ccccc1
InChIInChI=1S/C27H32O2S/c1-26-14-12-20(28)16-19(26)8-9-21-22-10-11-24(27(22,2)17-23(29)25(21)26)30-15-13-18-6-4-3-5-7-18/h3-7,12,14,16,21-22,24-25H,8-11,13,15,17H2,1-2H3/t21-,22-,24+,25+,26-,27-/m0/s1
InChIKeyIFVPIDGDWGJNFB-XISQYIGNSA-N
XLogP5.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione (CID 56618544) is (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione is C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2SCCc1ccccc1.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is IFVPIDGDWGJNFB-XISQYIGNSA-N. The full InChI is InChI=1S/C27H32O2S/c1-26-14-12-20(28)16-19(26)8-9-21-22-10-11-24(27(22,2)17-23(29)25(21)26)30-15-13-18-6-4-3-5-7-18/h3-7,12,14,16,21-22,24-25H,8-11,13,15,17H2,1-2H3/t21-,22-,24+,25+,26-,27-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 420.62 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2-phenylethylsulfanyl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 56618544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).