(7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one

C29H42O3 — CID 15086126

About (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 15086126) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 15086126
• Molecular Formula: C29H42O3
• Molecular Weight: 438.65 g/mol
• Exact Mass: 438.31
• IUPAC Name: (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCCO)[C@H]3[C@@H]1C=CC2=O
• InChI: InChI=1S/C29H42O3/c1-29-17-16-25-24-13-12-23(31)20-22(24)19-21(28(25)26(29)14-15-27(29)32)11-9-7-5-3-2-4-6-8-10-18-30/h12-15,20-21,25-26,28,30-31H,2-11,16-19H2,1H3/t21-,25-,26+,28-,29+/m1/s1
• InChIKey: JSBQINYFUFGZAE-OWPRVPGMSA-N
• XLogP: 6.71
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.65
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one (CID 15086126) is (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCCO)[C@H]3[C@@H]1C=CC2=O.

What is the InChIKey of (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is JSBQINYFUFGZAE-OWPRVPGMSA-N. The full InChI is InChI=1S/C29H42O3/c1-29-17-16-25-24-13-12-23(31)20-22(24)19-21(28(25)26(29)14-15-27(29)32)11-9-7-5-3-2-4-6-8-10-18-30/h12-15,20-21,25-26,28,30-31H,2-11,16-19H2,1H3/t21-,25-,26+,28-,29+/m1/s1.

What are the key properties of (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one?

(7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 438.65 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8R,9S,13S,14S)-3-hydroxy-7-(11-hydroxyundecyl)-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 15086126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).