2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid

C38H58O4 — CID 56998090

About 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid

2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid (PubChem CID 56998090) has the molecular formula C38H58O4 and a molecular weight of 578.88 g/mol. Its IUPAC name is 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid.

Molecular Properties

• Compound Name: 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid
• PubChem CID: 56998090
• Molecular Formula: C38H58O4
• Molecular Weight: 578.88 g/mol
• Exact Mass: 578.43
• IUPAC Name: 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid
• SMILES: COc1cc(C=C(C(=O)O)C2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CC[C@@H](C)C(C)C)C2)ccc1O
• InChI: InChI=1S/C38H58O4/c1-23(2)24(3)8-9-25(4)31-13-14-32-29-12-11-28-22-27(16-18-37(28,5)33(29)17-19-38(31,32)6)30(36(40)41)20-26-10-15-34(39)35(21-26)42-7/h10,15,20-21,23-25,27-29,31-33,39H,8-9,11-14,16-19,22H2,1-7H3,(H,40,41)/t24-,25-,27?,28?,29?,31-,32?,33?,37+,38-/m1/s1
• InChIKey: MPNOITYVSCTJGE-RUXBVYNHSA-N
• XLogP: 9.85
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid?

The IUPAC name of 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid (CID 56998090) is 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid.

What is the SMILES notation for 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid?

The canonical SMILES for 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid is COc1cc(C=C(C(=O)O)C2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CC[C@@H](C)C(C)C)C2)ccc1O.

What is the InChIKey of 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid?

The InChIKey is MPNOITYVSCTJGE-RUXBVYNHSA-N. The full InChI is InChI=1S/C38H58O4/c1-23(2)24(3)8-9-25(4)31-13-14-32-29-12-11-28-22-27(16-18-37(28,5)33(29)17-19-38(31,32)6)30(36(40)41)20-26-10-15-34(39)35(21-26)42-7/h10,15,20-21,23-25,27-29,31-33,39H,8-9,11-14,16-19,22H2,1-7H3,(H,40,41)/t24-,25-,27?,28?,29?,31-,32?,33?,37+,38-/m1/s1.

What are the key properties of 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid?

2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid has a molecular weight of 578.88 g/mol, XLogP of 9.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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-enoic acid is sourced from PubChem (CID 56998090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).