2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid

C34H50O5 — CID 130378758

About 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid

2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid (PubChem CID 130378758) has the molecular formula C34H50O5 and a molecular weight of 538.77 g/mol. Its IUPAC name is 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid
• PubChem CID: 130378758
• Molecular Formula: C34H50O5
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.37
• IUPAC Name: 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid
• SMILES: CC[C@H]1C(O)C2C3CCC([C@H](C)C/C=C/c4ccc(OC)cc4C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C34H50O5/c1-6-24-29-18-22(35)14-16-34(29,4)28-15-17-33(3)26(12-13-27(33)30(28)31(24)36)20(2)8-7-9-21-10-11-23(39-5)19-25(21)32(37)38/h7,9-11,19-20,22,24,26-31,35-36H,6,8,12-18H2,1-5H3,(H,37,38)/b9-7+/t20-,22-,24-,26?,27?,28?,29+,30?,31?,33-,34-/m1/s1
• InChIKey: JILPYZGUMZPPFF-KZIUKTMXSA-N
• XLogP: 7.06
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid?

The IUPAC name of 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid (CID 130378758) is 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid?

The canonical SMILES for 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid is CC[C@H]1C(O)C2C3CCC([C@H](C)C/C=C/c4ccc(OC)cc4C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid?

The InChIKey is JILPYZGUMZPPFF-KZIUKTMXSA-N. The full InChI is InChI=1S/C34H50O5/c1-6-24-29-18-22(35)14-16-34(29,4)28-15-17-33(3)26(12-13-27(33)30(28)31(24)36)20(2)8-7-9-21-10-11-23(39-5)19-25(21)32(37)38/h7,9-11,19-20,22,24,26-31,35-36H,6,8,12-18H2,1-5H3,(H,37,38)/b9-7+/t20-,22-,24-,26?,27?,28?,29+,30?,31?,33-,34-/m1/s1.

What are the key properties of 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid?

2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid has a molecular weight of 538.77 g/mol, XLogP of 7.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid is sourced from PubChem (CID 130378758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).