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

C39H60O4 — CID 162952190

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

[(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162952190) has the molecular formula C39H60O4 and a molecular weight of 592.91 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162952190
• Molecular Formula: C39H60O4
• Molecular Weight: 592.91 g/mol
• Exact Mass: 592.45
• IUPAC Name: [(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C=Cc5ccc(O)c(OC)c5)CC[C@@]4(C)[C@@H]3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/t26-,28+,29+,30-,31+,32+,33+,34-,38-,39-/m1/s1
• InChIKey: RAKOKKNCCBUUMP-PUELHKQBSA-N
• XLogP: 10.08
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	1
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 [(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162952190) is [(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C=Cc5ccc(O)c(OC)c5)CC[C@@]4(C)[C@@H]3CC[C@@]21C)C(C)C.

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

The InChIKey is RAKOKKNCCBUUMP-PUELHKQBSA-N. The full InChI is InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/t26-,28+,29+,30-,31+,32+,33+,34-,38-,39-/m1/s1.

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

[(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 592.91 g/mol, XLogP of 10.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9R,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162952190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).