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

C26H42O3 — CID 118697122

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

methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 118697122) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 118697122
• Molecular Formula: C26H42O3
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.31
• IUPAC Name: methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)C(O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H42O3/c1-16-10-12-25(3)18(14-16)6-7-19-21-9-8-20(26(21,4)13-11-22(19)25)17(2)15-23(27)24(28)29-5/h6,16-17,19-23,27H,7-15H2,1-5H3/t16-,17+,19-,20+,21-,22-,23?,25-,26+/m0/s1
• InChIKey: LYUVAGIONGTVHV-XPPRCKMUSA-N
• XLogP: 5.76
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	5.76
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)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 118697122) is methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

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

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

The InChIKey is LYUVAGIONGTVHV-XPPRCKMUSA-N. The full InChI is InChI=1S/C26H42O3/c1-16-10-12-25(3)18(14-16)6-7-19-21-9-8-20(26(21,4)13-11-22(19)25)17(2)15-23(27)24(28)29-5/h6,16-17,19-23,27H,7-15H2,1-5H3/t16-,17+,19-,20+,21-,22-,23?,25-,26+/m0/s1.

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

methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 402.62 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-2-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 118697122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).