4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid

C45H66N2O5 — CID 163512468

About 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid (PubChem CID 163512468) has the molecular formula C45H66N2O5 and a molecular weight of 715.03 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid
• PubChem CID: 163512468
• Molecular Formula: C45H66N2O5
• Molecular Weight: 715.03 g/mol
• Exact Mass: 714.50
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC)CCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H66N2O5/c1-9-47(27-10-11-37(48)49)28-26-46-40(52)45-23-18-32(29(2)3)38(45)34-16-17-36-42(6)21-19-33(30-12-14-31(15-13-30)39(50)51)41(4,5)35(42)20-22-44(36,8)43(34,7)24-25-45/h12-15,19,32,34-36,38H,2,9-11,16-18,20-28H2,1,3-8H3,(H,46,52)(H,48,49)(H,50,51)/t32-,34+,35?,36+,38+,42-,43+,44+,45-/m0/s1
• InChIKey: DDVLUACLRMHINN-USIOJPQOSA-N
• XLogP: 9.34
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.03
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid (CID 163512468) is 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC)CCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid?

The InChIKey is DDVLUACLRMHINN-USIOJPQOSA-N. The full InChI is InChI=1S/C45H66N2O5/c1-9-47(27-10-11-37(48)49)28-26-46-40(52)45-23-18-32(29(2)3)38(45)34-16-17-36-42(6)21-19-33(30-12-14-31(15-13-30)39(50)51)41(4,5)35(42)20-22-44(36,8)43(34,7)24-25-45/h12-15,19,32,34-36,38H,2,9-11,16-18,20-28H2,1,3-8H3,(H,46,52)(H,48,49)(H,50,51)/t32-,34+,35?,36+,38+,42-,43+,44+,45-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid?

4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid has a molecular weight of 715.03 g/mol, XLogP of 9.34, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]ethylcarbamoyl]-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]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 163512468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).