1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate

C26H42O3 — CID 70602423

About 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate

1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 70602423) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 70602423
• Molecular Formula: C26H42O3
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.31
• IUPAC Name: 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
• SMILES: CC(OC(=O)C(C)(C)C)[C@H]1CCC2=C3CCC4CCCC[C@]4(CO)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C26H42O3/c1-17(29-23(28)24(2,3)4)20-11-12-21-19-10-9-18-8-6-7-14-26(18,16-27)22(19)13-15-25(20,21)5/h17-18,20,22,27H,6-16H2,1-5H3/t17?,18?,20-,22+,25-,26-/m1/s1
• InChIKey: JDHYZVOACWNFPX-DRMMQWEOSA-N
• XLogP: 6.05
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	6.05
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 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate (CID 70602423) is 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)[C@H]1CCC2=C3CCC4CCCC[C@]4(CO)[C@H]3CC[C@@]21C.

What is the InChIKey of 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is JDHYZVOACWNFPX-DRMMQWEOSA-N. The full InChI is InChI=1S/C26H42O3/c1-17(29-23(28)24(2,3)4)20-11-12-21-19-10-9-18-8-6-7-14-26(18,16-27)22(19)13-15-25(20,21)5/h17-18,20,22,27H,6-16H2,1-5H3/t17?,18?,20-,22+,25-,26-/m1/s1.

What are the key properties of 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?

1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 402.62 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 70602423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).