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

C28H40O2 — CID 162999240

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

(9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162999240) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 162999240
• Molecular Formula: C28H40O2
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.30
• IUPAC Name: (9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)[C@@H](C)C=C[C@](C)(O)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H40O2/c1-18(2)19(3)11-16-28(6,30)25-10-9-23-22-8-7-20-17-21(29)12-14-26(20,4)24(22)13-15-27(23,25)5/h7-8,11,16-19,24-25,30H,9-10,12-15H2,1-6H3/t19-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: IIXXOXSSWTZBTQ-LXLNESOMSA-N
• XLogP: 6.57
• 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	408.63
LogP ≤ 5	6.57
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 (9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 162999240) is (9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC(C)[C@@H](C)C=C[C@](C)(O)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is IIXXOXSSWTZBTQ-LXLNESOMSA-N. The full InChI is InChI=1S/C28H40O2/c1-18(2)19(3)11-16-28(6,30)25-10-9-23-22-8-7-20-17-21(29)12-14-26(20,4)24(22)13-15-27(23,25)5/h7-8,11,16-19,24-25,30H,9-10,12-15H2,1-6H3/t19-,24-,25-,26-,27-,28-/m0/s1.

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

(9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 408.63 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162999240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).