(8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C25H31NO2S — CID 175062084

About (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 175062084) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 175062084
• Molecular Formula: C25H31NO2S
• Molecular Weight: 409.60 g/mol
• Exact Mass: 409.21
• IUPAC Name: (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC(Sc5ccc(N)cc5)[C@@]43C)[C@@H]1CCC2=O
• InChI: InChI=1S/C25H31NO2S/c1-24-12-11-21-19(20(24)9-10-22(24)28)8-3-15-13-17(27)14-23(25(15,21)2)29-18-6-4-16(26)5-7-18/h4-7,13,19-21,23H,3,8-12,14,26H2,1-2H3/t19-,20-,21-,23?,24-,25-/m0/s1
• InChIKey: YWPBNKIGCVYHQR-OPOFVPGRSA-N
• XLogP: 5.44
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 175062084) is (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC(Sc5ccc(N)cc5)[C@@]43C)[C@@H]1CCC2=O.

What is the InChIKey of (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is YWPBNKIGCVYHQR-OPOFVPGRSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-24-12-11-21-19(20(24)9-10-22(24)28)8-3-15-13-17(27)14-23(25(15,21)2)29-18-6-4-16(26)5-7-18/h4-7,13,19-21,23H,3,8-12,14,26H2,1-2H3/t19-,20-,21-,23?,24-,25-/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

(8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 409.60 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S)-1-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 175062084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).