(5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione

C27H42O2 — CID 23428235

About (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione

(5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione (PubChem CID 23428235) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione.

Molecular Properties

• Compound Name: (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
• PubChem CID: 23428235
• Molecular Formula: C27H42O2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
• SMILES: CC(C)CCC[C@H](C)C1CCC2[C@@H]3C(=O)C[C@@H]4C=CCC[C@]4(C)[C@H]3C(=O)C[C@]12C
• InChI: InChI=1S/C27H42O2/c1-17(2)9-8-10-18(3)20-12-13-21-24-22(28)15-19-11-6-7-14-26(19,4)25(24)23(29)16-27(20,21)5/h6,11,17-21,24-25H,7-10,12-16H2,1-5H3/t18-,19-,20?,21?,24+,25-,26-,27+/m0/s1
• InChIKey: BNRSQZMASSKGII-SERVLDPLSA-N
• XLogP: 6.63
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.63
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione?

The IUPAC name of (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione (CID 23428235) is (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione.

What is the SMILES notation for (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione?

The canonical SMILES for (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione is CC(C)CCC[C@H](C)C1CCC2[C@@H]3C(=O)C[C@@H]4C=CCC[C@]4(C)[C@H]3C(=O)C[C@]12C.

What is the InChIKey of (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione?

The InChIKey is BNRSQZMASSKGII-SERVLDPLSA-N. The full InChI is InChI=1S/C27H42O2/c1-17(2)9-8-10-18(3)20-12-13-21-24-22(28)15-19-11-6-7-14-26(19,4)25(24)23(29)16-27(20,21)5/h6,11,17-21,24-25H,7-10,12-16H2,1-5H3/t18-,19-,20?,21?,24+,25-,26-,27+/m0/s1.

What are the key properties of (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione?

(5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione has a molecular weight of 398.63 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione is sourced from PubChem (CID 23428235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).