[(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate

C24H38O4 — CID 11188463

About [(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate

[(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate (PubChem CID 11188463) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate
• PubChem CID: 11188463
• Molecular Formula: C24H38O4
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.28
• IUPAC Name: [(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate
• SMILES: CCOC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OCC)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H38O4/c1-5-26-17-11-13-23(3)16(15-17)7-8-18-19-9-10-21(28-22(25)27-6-2)24(19,4)14-12-20(18)23/h15,17-21H,5-14H2,1-4H3/t17-,18-,19-,20-,21-,23-,24-/m0/s1
• InChIKey: NZLFYVRAXVJVRI-DJKVCXMVSA-N
• XLogP: 5.90
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate (CID 11188463) is [(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate.

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

The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate is CCOC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OCC)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is NZLFYVRAXVJVRI-DJKVCXMVSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-26-17-11-13-23(3)16(15-17)7-8-18-19-9-10-21(28-22(25)27-6-2)24(19,4)14-12-20(18)23/h15,17-21H,5-14H2,1-4H3/t17-,18-,19-,20-,21-,23-,24-/m0/s1.

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

[(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate has a molecular weight of 390.56 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate is sourced from PubChem (CID 11188463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).