[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C39H60O4 — CID 141276289

About [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 141276289) has the molecular formula C39H60O4 and a molecular weight of 592.91 g/mol. Its IUPAC name is [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 141276289
• Molecular Formula: C39H60O4
• Molecular Weight: 592.91 g/mol
• Exact Mass: 592.45
• IUPAC Name: [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OCC(C)[C@@H](C)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)cc1OC
• InChI: InChI=1S/C39H60O4/c1-26(28(3)25-43-37(40)20-14-29-13-19-35(41-6)36(24-29)42-7)11-12-27(2)32-17-18-33-31-16-15-30-10-8-9-22-38(30,4)34(31)21-23-39(32,33)5/h13-14,19-20,24,26-28,30-34H,8-12,15-18,21-23,25H2,1-7H3/t26-,27+,28?,30?,31-,32+,33-,34-,38-,39+/m0/s1
• InChIKey: ANJYRYPPVJQTIQ-QREAKLFGSA-N
• XLogP: 10.00
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 141276289) is [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(C)[C@@H](C)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)cc1OC.

What is the InChIKey of [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The InChIKey is ANJYRYPPVJQTIQ-QREAKLFGSA-N. The full InChI is InChI=1S/C39H60O4/c1-26(28(3)25-43-37(40)20-14-29-13-19-35(41-6)36(24-29)42-7)11-12-27(2)32-17-18-33-31-16-15-30-10-8-9-22-38(30,4)34(31)21-23-39(32,33)5/h13-14,19-20,24,26-28,30-34H,8-12,15-18,21-23,25H2,1-7H3/t26-,27+,28?,30?,31-,32+,33-,34-,38-,39+/m0/s1.

What are the key properties of [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?

[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 592.91 g/mol, XLogP of 10.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 141276289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).