(1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C25H30O2S — CID 90672035

IUPAC(1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@]12C(=CC(=O)C[C@@H]1Sc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H30O2S/c1-24-13-12-21-19(20(24)10-11-22(24)27)9-8-16-14-17(26)15-23(25(16,21)2)28-18-6-4-3-5-7-18/h3-7,14,19-21,23H,8-13,15H2,1-2H3/t19-,20-,21-,23-,24-,25-/m0/s1
InChIKeySHWWAZPVRDSQPB-FGBLIBFFSA-N
MW394.58 g/mol
LogP5.86
Rot. Bonds2

About (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 90672035) has the molecular formula C25H30O2S and a molecular weight of 394.58 g/mol. Its IUPAC name is (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID90672035
Molecular FormulaC25H30O2S
Molecular Weight394.58 g/mol
Exact Mass394.20
IUPAC Name(1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@]12C(=CC(=O)C[C@@H]1Sc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H30O2S/c1-24-13-12-21-19(20(24)10-11-22(24)27)9-8-16-14-17(26)15-23(25(16,21)2)28-18-6-4-3-5-7-18/h3-7,14,19-21,23H,8-13,15H2,1-2H3/t19-,20-,21-,23-,24-,25-/m0/s1
InChIKeySHWWAZPVRDSQPB-FGBLIBFFSA-N
XLogP5.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 90672035) is (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@@]12C(=CC(=O)C[C@@H]1Sc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is SHWWAZPVRDSQPB-FGBLIBFFSA-N. The full InChI is InChI=1S/C25H30O2S/c1-24-13-12-21-19(20(24)10-11-22(24)27)9-8-16-14-17(26)15-23(25(16,21)2)28-18-6-4-3-5-7-18/h3-7,14,19-21,23H,8-13,15H2,1-2H3/t19-,20-,21-,23-,24-,25-/m0/s1.
What are the key properties of (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 394.58 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 90672035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).