(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C28H40O — CID 163023067

About (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163023067) has the molecular formula C28H40O and a molecular weight of 392.63 g/mol. Its IUPAC name is (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 163023067
• Molecular Formula: C28H40O
• Molecular Weight: 392.63 g/mol
• Exact Mass: 392.31
• IUPAC Name: (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C=C3
• InChI: InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24-25H,11-16H2,1-6H3/t19-,20+,24+,25+,27-,28+/m0/s1
• InChIKey: PVOXMLZUXQNIHC-QJITXBKCSA-N
• XLogP: 7.46
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.63
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 163023067) is (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C=C3.

What is the InChIKey of (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is PVOXMLZUXQNIHC-QJITXBKCSA-N. The full InChI is InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24-25H,11-16H2,1-6H3/t19-,20+,24+,25+,27-,28+/m0/s1.

What are the key properties of (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 392.63 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163023067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).