[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate

C27H41NO3 — CID 68718237

About [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate

[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate (PubChem CID 68718237) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate.

Molecular Properties

• Compound Name: [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate
• PubChem CID: 68718237
• Molecular Formula: C27H41NO3
• Molecular Weight: 427.63 g/mol
• Exact Mass: 427.31
• IUPAC Name: [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate
• SMILES: CCCCCNC(=O)O[C@@]1(CC)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H41NO3/c1-5-7-8-17-28-24(30)31-27(6-2)16-13-23-21-10-9-19-18-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h11,14,18,21-23H,5-10,12-13,15-17H2,1-4H3,(H,28,30)/t21?,22?,23?,25-,26-,27-/m0/s1
• InChIKey: DNDPJFANQZUGBM-JKPPDDDBSA-N
• XLogP: 6.36
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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 [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate?

The IUPAC name of [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate (CID 68718237) is [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate.

What is the SMILES notation for [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate?

The canonical SMILES for [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate is CCCCCNC(=O)O[C@@]1(CC)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate?

The InChIKey is DNDPJFANQZUGBM-JKPPDDDBSA-N. The full InChI is InChI=1S/C27H41NO3/c1-5-7-8-17-28-24(30)31-27(6-2)16-13-23-21-10-9-19-18-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h11,14,18,21-23H,5-10,12-13,15-17H2,1-4H3,(H,28,30)/t21?,22?,23?,25-,26-,27-/m0/s1.

What are the key properties of [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate?

[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate has a molecular weight of 427.63 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate is sourced from PubChem (CID 68718237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).