(10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C27H42O2 — CID 71166303

About (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 71166303) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 71166303
• Molecular Formula: C27H42O2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(CCC[C@@H](C)CO)[C@H]1CCC2C3=CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h9,16,18-19,23-25,28H,5-8,10-15,17H2,1-4H3/t18-,19?,23-,24?,25?,26+,27-/m1/s1
• InChIKey: HSOJSPIBMLQBIY-MZOZXHSRSA-N
• XLogP: 6.49
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.63
LogP ≤ 5	6.49
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 (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 71166303) is (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(CCC[C@@H](C)CO)[C@H]1CCC2C3=CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is HSOJSPIBMLQBIY-MZOZXHSRSA-N. The full InChI is InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h9,16,18-19,23-25,28H,5-8,10-15,17H2,1-4H3/t18-,19?,23-,24?,25?,26+,27-/m1/s1.

What are the key properties of (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

(10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 398.63 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71166303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).