hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate

C34H48O4 — CID 170337803

About hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate

hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate (PubChem CID 170337803) has the molecular formula C34H48O4 and a molecular weight of 520.75 g/mol. Its IUPAC name is hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate
• PubChem CID: 170337803
• Molecular Formula: C34H48O4
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.36
• IUPAC Name: hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate
• SMILES: CCCCCCOC(=O)CC(c1ccccc1)C1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C
• InChI: InChI=1S/C34H48O4/c1-4-5-6-10-19-38-32(37)22-27(23-11-8-7-9-12-23)30-21-25(35)20-24-13-14-26-28-15-16-31(36)33(28,2)18-17-29(26)34(24,30)3/h7-9,11-12,20,26-31,36H,4-6,10,13-19,21-22H2,1-3H3/t26-,27?,28-,29-,30?,31-,33-,34-/m0/s1
• InChIKey: FWARBRVTOXUPLS-MXKVSCNRSA-N
• XLogP: 7.40
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate?

The IUPAC name of hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate (CID 170337803) is hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate.

What is the SMILES notation for hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate?

The canonical SMILES for hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate is CCCCCCOC(=O)CC(c1ccccc1)C1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C.

What is the InChIKey of hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate?

The InChIKey is FWARBRVTOXUPLS-MXKVSCNRSA-N. The full InChI is InChI=1S/C34H48O4/c1-4-5-6-10-19-38-32(37)22-27(23-11-8-7-9-12-23)30-21-25(35)20-24-13-14-26-28-15-16-31(36)33(28,2)18-17-29(26)34(24,30)3/h7-9,11-12,20,26-31,36H,4-6,10,13-19,21-22H2,1-3H3/t26-,27?,28-,29-,30?,31-,33-,34-/m0/s1.

What are the key properties of hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate?

hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate has a molecular weight of 520.75 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 3-[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 170337803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).