(1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C37H50O5 — CID 118614384

About (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 118614384) has the molecular formula C37H50O5 and a molecular weight of 574.80 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 118614384
• Molecular Formula: C37H50O5
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.37
• IUPAC Name: (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C37H50O5/c1-21(2)24-14-17-37(32(41)42)19-18-34(5)25(30(24)37)12-13-28-35(34,6)16-15-27-33(3,4)26(20-29(38)36(27,28)7)22-8-10-23(11-9-22)31(39)40/h8-11,20,24-25,27-30,38H,1,12-19H2,2-7H3,(H,39,40)(H,41,42)/t24-,25+,27-,28-,29-,30+,34+,35+,36-,37-/m0/s1
• InChIKey: QPIUHIDLLJZGFO-FWZHRLPMSA-N
• XLogP: 8.09
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 118614384) is (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is QPIUHIDLLJZGFO-FWZHRLPMSA-N. The full InChI is InChI=1S/C37H50O5/c1-21(2)24-14-17-37(32(41)42)19-18-34(5)25(30(24)37)12-13-28-35(34,6)16-15-27-33(3,4)26(20-29(38)36(27,28)7)22-8-10-23(11-9-22)31(39)40/h8-11,20,24-25,27-30,38H,1,12-19H2,2-7H3,(H,39,40)(H,41,42)/t24-,25+,27-,28-,29-,30+,34+,35+,36-,37-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 574.80 g/mol, XLogP of 8.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 118614384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).