[(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate

C37H56O3 — CID 163070347

About [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate

[(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate (PubChem CID 163070347) has the molecular formula C37H56O3 and a molecular weight of 548.85 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate
• PubChem CID: 163070347
• Molecular Formula: C37H56O3
• Molecular Weight: 548.85 g/mol
• Exact Mass: 548.42
• IUPAC Name: [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate
• SMILES: CCCCCCCC[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H56O3/c1-5-7-8-9-10-12-15-27-19-21-32-31-20-18-28-26-30(22-24-37(28,4)33(31)23-25-36(27,32)3)40-35(38)34(6-2)39-29-16-13-11-14-17-29/h11,13-14,16-18,27,30-34H,5-10,12,15,19-26H2,1-4H3/t27-,30-,31+,32-,33-,34+,36+,37-/m0/s1
• InChIKey: LHYSLMYPHSEIKW-TULSESJKSA-N
• XLogP: 10.09
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.85
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate?

The IUPAC name of [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate (CID 163070347) is [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate.

What is the SMILES notation for [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate?

The canonical SMILES for [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate is CCCCCCCC[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate?

The InChIKey is LHYSLMYPHSEIKW-TULSESJKSA-N. The full InChI is InChI=1S/C37H56O3/c1-5-7-8-9-10-12-15-27-19-21-32-31-20-18-28-26-30(22-24-37(28,4)33(31)23-25-36(27,32)3)40-35(38)34(6-2)39-29-16-13-11-14-17-29/h11,13-14,16-18,27,30-34H,5-10,12,15,19-26H2,1-4H3/t27-,30-,31+,32-,33-,34+,36+,37-/m0/s1.

What are the key properties of [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate?

[(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate has a molecular weight of 548.85 g/mol, XLogP of 10.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13R,14S,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] (2R)-2-phenoxybutanoate is sourced from PubChem (CID 163070347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).