3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid

C32H46O4 — CID 147324746

About 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid

3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid (PubChem CID 147324746) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid
• PubChem CID: 147324746
• Molecular Formula: C32H46O4
• Molecular Weight: 494.72 g/mol
• Exact Mass: 494.34
• IUPAC Name: 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)/C=C/c4cccc(C(=O)O)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C32H46O4/c1-5-23-27-18-22(33)13-15-32(27,4)26-14-16-31(3)24(11-12-25(31)28(26)29(23)34)19(2)9-10-20-7-6-8-21(17-20)30(35)36/h6-10,17,19,22-29,33-34H,5,11-16,18H2,1-4H3,(H,35,36)/b10-9+/t19-,22-,23-,24-,25+,26+,27+,28+,29-,31-,32-/m1/s1
• InChIKey: DAMNLQWAPUOEGD-UGPHRWCZSA-N
• XLogP: 6.66
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.72
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid?

The IUPAC name of 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid (CID 147324746) is 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid.

What is the SMILES notation for 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid?

The canonical SMILES for 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)/C=C/c4cccc(C(=O)O)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid?

The InChIKey is DAMNLQWAPUOEGD-UGPHRWCZSA-N. The full InChI is InChI=1S/C32H46O4/c1-5-23-27-18-22(33)13-15-32(27,4)26-14-16-31(3)24(11-12-25(31)28(26)29(23)34)19(2)9-10-20-7-6-8-21(17-20)30(35)36/h6-10,17,19,22-29,33-34H,5,11-16,18H2,1-4H3,(H,35,36)/b10-9+/t19-,22-,23-,24-,25+,26+,27+,28+,29-,31-,32-/m1/s1.

What are the key properties of 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid?

3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid has a molecular weight of 494.72 g/mol, XLogP of 6.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-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]but-1-enyl]benzoic acid is sourced from PubChem (CID 147324746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).