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

C30H50O2 — CID 163069778

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

[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 163069778) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

• Compound Name: [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
• PubChem CID: 163069778
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
• SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C30H50O2/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(32-28(31)6-2)17-19-30(23,4)27(25)18-20-29(22,26)3/h13,22,24-27H,5-12,14-21H2,1-4H3/t22-,24-,25+,26+,27+,29+,30-/m0/s1
• InChIKey: HDTQUHRXMVKWMI-PXTQXWFESA-N
• XLogP: 8.64
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

The IUPAC name of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (CID 163069778) is [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

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

The canonical SMILES for [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is CCCCCCCC[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC)CC[C@]4(C)[C@@H]3CC[C@]12C.

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

The InChIKey is HDTQUHRXMVKWMI-PXTQXWFESA-N. The full InChI is InChI=1S/C30H50O2/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(32-28(31)6-2)17-19-30(23,4)27(25)18-20-29(22,26)3/h13,22,24-27H,5-12,14-21H2,1-4H3/t22-,24-,25+,26+,27+,29+,30-/m0/s1.

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

[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 442.73 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 163069778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).