(8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C27H36O3 — CID 70544901

About (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70544901) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 70544901
• Molecular Formula: C27H36O3
• Molecular Weight: 408.58 g/mol
• Exact Mass: 408.27
• IUPAC Name: (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CCC(=O)C(C(=O)c3ccccc3)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(CO)CC[C@@H]12
• InChI: InChI=1S/C27H36O3/c1-26-14-12-21-19(20(26)10-8-18(26)16-28)9-11-22-24(23(29)13-15-27(21,22)2)25(30)17-6-4-3-5-7-17/h3-7,18-22,24,28H,8-16H2,1-2H3/t18?,19-,20-,21+,22?,24?,26+,27+/m0/s1
• InChIKey: VRTXSXFGQAWLIM-QPUBJEGRSA-N
• XLogP: 5.32
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 70544901) is (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C(C(=O)c3ccccc3)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(CO)CC[C@@H]12.

What is the InChIKey of (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is VRTXSXFGQAWLIM-QPUBJEGRSA-N. The full InChI is InChI=1S/C27H36O3/c1-26-14-12-21-19(20(26)10-8-18(26)16-28)9-11-22-24(23(29)13-15-27(21,22)2)25(30)17-6-4-3-5-7-17/h3-7,18-22,24,28H,8-16H2,1-2H3/t18?,19-,20-,21+,22?,24?,26+,27+/m0/s1.

What are the key properties of (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

(8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 408.58 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13S,14S)-4-benzoyl-17-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70544901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).