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

C26H44O2 — CID 57309831

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

(8R,9R,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57309831) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-heptoxy-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,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 57309831
• Molecular Formula: C26H44O2
• Molecular Weight: 388.64 g/mol
• Exact Mass: 388.33
• IUPAC Name: (8R,9R,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCCCCCCOC1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C26H44O2/c1-4-5-6-7-8-17-28-24-12-11-22-21-10-9-19-18-20(27)13-15-25(19,2)23(21)14-16-26(22,24)3/h19,21-24H,4-18H2,1-3H3/t19?,21-,22-,23+,24?,25-,26-/m0/s1
• InChIKey: HUTPASNYCBFLJN-AKBCUKNUSA-N
• XLogP: 6.95
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.64
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-heptoxy-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,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 57309831) is (8R,9R,10S,13S,14S)-17-heptoxy-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,10S,13S,14S)-17-heptoxy-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,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CCCCCCCOC1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (8R,9R,10S,13S,14S)-17-heptoxy-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 HUTPASNYCBFLJN-AKBCUKNUSA-N. The full InChI is InChI=1S/C26H44O2/c1-4-5-6-7-8-17-28-24-12-11-22-21-10-9-19-18-20(27)13-15-25(19,2)23(21)14-16-26(22,24)3/h19,21-24H,4-18H2,1-3H3/t19?,21-,22-,23+,24?,25-,26-/m0/s1.

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

(8R,9R,10S,13S,14S)-17-heptoxy-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 388.64 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-17-heptoxy-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 57309831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).