[(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-prop-2-enylcarbamate

C25H35NO3 — CID 68733014

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-prop-2-enylcarbamate

[(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-prop-2-enylcarbamate (PubChem CID 68733014) has the molecular formula C25H35NO3 and a molecular weight of 397.56 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-prop-2-enylcarbamate.

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-prop-2-enylcarbamate
• PubChem CID: 68733014
• Molecular Formula: C25H35NO3
• Molecular Weight: 397.56 g/mol
• Exact Mass: 397.26
• 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-prop-2-enylcarbamate
• SMILES: C=CCNC(=O)O[C@@]1(CC)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C25H35NO3/c1-5-15-26-22(28)29-25(6-2)14-11-21-19-8-7-17-16-18(27)9-12-23(17,3)20(19)10-13-24(21,25)4/h5,9,12,16,19-21H,1,6-8,10-11,13-15H2,2-4H3,(H,26,28)/t19?,20?,21?,23-,24-,25-/m0/s1
• InChIKey: NMEFNGVLCNSKCU-DWSVNQEMSA-N
• XLogP: 5.36
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-prop-2-enylcarbamate?

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-prop-2-enylcarbamate (CID 68733014) 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-prop-2-enylcarbamate.

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-prop-2-enylcarbamate?

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-prop-2-enylcarbamate is C=CCNC(=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-prop-2-enylcarbamate?

The InChIKey is NMEFNGVLCNSKCU-DWSVNQEMSA-N. The full InChI is InChI=1S/C25H35NO3/c1-5-15-26-22(28)29-25(6-2)14-11-21-19-8-7-17-16-18(27)9-12-23(17,3)20(19)10-13-24(21,25)4/h5,9,12,16,19-21H,1,6-8,10-11,13-15H2,2-4H3,(H,26,28)/t19?,20?,21?,23-,24-,25-/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-prop-2-enylcarbamate?

[(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-prop-2-enylcarbamate has a molecular weight of 397.56 g/mol, XLogP of 5.36, 4 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-prop-2-enylcarbamate is sourced from PubChem (CID 68733014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).