methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C25H40O3 — CID 125034079

About methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 125034079) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 125034079
• Molecular Formula: C25H40O3
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.30
• IUPAC Name: methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,24+,25-/m1/s1
• InChIKey: HDXFKPPIKDSQGU-NLCUXKGASA-N
• XLogP: 5.37
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	5.37
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 methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 125034079) is methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C.

What is the InChIKey of methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is HDXFKPPIKDSQGU-NLCUXKGASA-N. The full InChI is InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,24+,25-/m1/s1.

What are the key properties of methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 388.59 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14R,17S)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 125034079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).