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

C25H40O3 — CID 167242869

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

ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 167242869) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• PubChem CID: 167242869
• Molecular Formula: C25H40O3
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.30
• IUPAC Name: ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• SMILES: CCOC(=O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H40O3/c1-4-28-23(27)7-5-6-17-9-11-21-20-10-8-18-16-19(26)12-14-25(18,3)22(20)13-15-24(17,21)2/h8,17,19-22,26H,4-7,9-16H2,1-3H3/t17-,19-,20-,21-,22-,24+,25-/m0/s1
• InChIKey: LMCMLDOCRQZMJE-GXOIEQJFSA-N
• XLogP: 5.66
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	5.66
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 ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The IUPAC name of ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 167242869) is ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

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

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

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

The InChIKey is LMCMLDOCRQZMJE-GXOIEQJFSA-N. The full InChI is InChI=1S/C25H40O3/c1-4-28-23(27)7-5-6-17-9-11-21-20-10-8-18-16-19(26)12-14-25(18,3)22(20)13-15-24(17,21)2/h8,17,19-22,26H,4-7,9-16H2,1-3H3/t17-,19-,20-,21-,22-,24+,25-/m0/s1.

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

ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 388.59 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 167242869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).