(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C25H28O2S — CID 10318379

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(Sc3ccccc3)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H28O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-9,17-19H,10-15H2,1-2H3/t17-,18-,19-,24+,25-/m0/s1
InChIKeyCPXMJCCOZGKHHR-BKCLIDBKSA-N
MW392.56 g/mol
LogP5.98
Rot. Bonds2

About (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10318379) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID10318379
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(Sc3ccccc3)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H28O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-9,17-19H,10-15H2,1-2H3/t17-,18-,19-,24+,25-/m0/s1
InChIKeyCPXMJCCOZGKHHR-BKCLIDBKSA-N
XLogP5.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 10318379) is (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C(Sc3ccccc3)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CPXMJCCOZGKHHR-BKCLIDBKSA-N. The full InChI is InChI=1S/C25H28O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-9,17-19H,10-15H2,1-2H3/t17-,18-,19-,24+,25-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 392.56 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10318379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).