4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C40H57NO3 — CID 90325393

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 90325393) has the molecular formula C40H57NO3 and a molecular weight of 599.90 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 90325393
• Molecular Formula: C40H57NO3
• Molecular Weight: 599.90 g/mol
• Exact Mass: 599.43
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(CN(C)C)[C@@H]1CC[C@]2(C(=C)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H57NO3/c1-25(24-41(8)9)29-16-21-40(26(2)42)23-22-38(6)31(34(29)40)14-15-33-37(5)19-17-30(27-10-12-28(13-11-27)35(43)44)36(3,4)32(37)18-20-39(33,38)7/h10-13,17,29,31-34,42H,1-2,14-16,18-24H2,3-9H3,(H,43,44)/t29-,31+,32-,33+,34+,37-,38+,39+,40+/m0/s1
• InChIKey: OQRVJKAZYAATRE-YQUHGRJISA-N
• XLogP: 9.65
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 90325393) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

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

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

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

The InChIKey is OQRVJKAZYAATRE-YQUHGRJISA-N. The full InChI is InChI=1S/C40H57NO3/c1-25(24-41(8)9)29-16-21-40(26(2)42)23-22-38(6)31(34(29)40)14-15-33-37(5)19-17-30(27-10-12-28(13-11-27)35(43)44)36(3,4)32(37)18-20-39(33,38)7/h10-13,17,29,31-34,42H,1-2,14-16,18-24H2,3-9H3,(H,43,44)/t29-,31+,32-,33+,34+,37-,38+,39+,40+/m0/s1.

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

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 599.90 g/mol, XLogP of 9.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 90325393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).