[6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate

C34H57NO4 — CID 175168803

About [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate

[6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate (PubChem CID 175168803) has the molecular formula C34H57NO4 and a molecular weight of 543.83 g/mol. Its IUPAC name is [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate.

Molecular Properties

• Compound Name: [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate
• PubChem CID: 175168803
• Molecular Formula: C34H57NO4
• Molecular Weight: 543.83 g/mol
• Exact Mass: 543.43
• IUPAC Name: [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate
• SMILES: CCCCCC(=O)NC(=O)OCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H57NO4/c1-6-7-8-12-31(37)35-32(38)39-22-23(2)10-9-11-24(3)28-15-16-29-27-14-13-25-21-26(36)17-19-33(25,4)30(27)18-20-34(28,29)5/h13,23-24,26-30,36H,6-12,14-22H2,1-5H3,(H,35,37,38)/t23?,24?,26-,27-,28+,29-,30-,33-,34+/m0/s1
• InChIKey: PGTOGLBCPZYDAG-RQCUVBJLSA-N
• XLogP: 8.20
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.83
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate?

The IUPAC name of [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate (CID 175168803) is [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate.

What is the SMILES notation for [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate?

The canonical SMILES for [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate is CCCCCC(=O)NC(=O)OCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate?

The InChIKey is PGTOGLBCPZYDAG-RQCUVBJLSA-N. The full InChI is InChI=1S/C34H57NO4/c1-6-7-8-12-31(37)35-32(38)39-22-23(2)10-9-11-24(3)28-15-16-29-27-14-13-25-21-26(36)17-19-33(25,4)30(27)18-20-34(28,29)5/h13,23-24,26-30,36H,6-12,14-22H2,1-5H3,(H,35,37,38)/t23?,24?,26-,27-,28+,29-,30-,33-,34+/m0/s1.

What are the key properties of [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate?

[6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate has a molecular weight of 543.83 g/mol, XLogP of 8.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] N-hexanoylcarbamate is sourced from PubChem (CID 175168803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).