(9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C27H42O2 — CID 11143799

About (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 11143799) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

• Compound Name: (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• PubChem CID: 11143799
• Molecular Formula: C27H42O2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
• InChI: InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)25(21)24(29)16-27(22,23)5/h10,17-19,22-23,25H,6-9,11-16H2,1-5H3/t18-,19?,22-,23+,25-,26+,27-/m1/s1
• InChIKey: LDVITDPFFXLEOO-KBCJBEJOSA-N
• XLogP: 6.78
• 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	6.78
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 (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

The IUPAC name of (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 11143799) is (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

What is the SMILES notation for (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

The canonical SMILES for (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.

What is the InChIKey of (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

The InChIKey is LDVITDPFFXLEOO-KBCJBEJOSA-N. The full InChI is InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)25(21)24(29)16-27(22,23)5/h10,17-19,22-23,25H,6-9,11-16H2,1-5H3/t18-,19?,22-,23+,25-,26+,27-/m1/s1.

What are the key properties of (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

(9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 398.63 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 11143799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).