(8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

C28H42O2 — CID 177429575

About (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 177429575) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 177429575
• Molecular Formula: C28H42O2
• Molecular Weight: 410.64 g/mol
• Exact Mass: 410.32
• IUPAC Name: (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H42O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-27(23,6)15-13-25-26(5)14-12-22(29)17-21(26)11-16-28(24,25)30/h7-8,11,16-20,23-25,30H,9-10,12-15H2,1-6H3/t19-,20+,23+,24+,25+,26-,27+,28+/m0/s1
• InChIKey: UVNYUMXKLUCIGN-HFYCUKJCSA-N
• XLogP: 6.51
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.64
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
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 (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 177429575) is (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is UVNYUMXKLUCIGN-HFYCUKJCSA-N. The full InChI is InChI=1S/C28H42O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-27(23,6)15-13-25-26(5)14-12-22(29)17-21(26)11-16-28(24,25)30/h7-8,11,16-20,23-25,30H,9-10,12-15H2,1-6H3/t19-,20+,23+,24+,25+,26-,27+,28+/m0/s1.

What are the key properties of (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?

(8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 410.64 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 177429575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).