4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[(3-amino-2-hydroxypropyl)carbamoyl]-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

C40H58N2O4 — CID 152872272

About 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[(3-amino-2-hydroxypropyl)carbamoyl]-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-[(3-amino-2-hydroxypropyl)carbamoyl]-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 152872272) has the molecular formula C40H58N2O4 and a molecular weight of 630.91 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[(3-amino-2-hydroxypropyl)carbamoyl]-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-[(3-amino-2-hydroxypropyl)carbamoyl]-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: 152872272
• Molecular Formula: C40H58N2O4
• Molecular Weight: 630.91 g/mol
• Exact Mass: 630.44
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[(3-amino-2-hydroxypropyl)carbamoyl]-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)NCC(O)CN)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/C40H58N2O4/c1-24(2)28-14-19-40(35(46)42-23-27(43)22-41)21-20-38(6)30(33(28)40)12-13-32-37(5)17-15-29(25-8-10-26(11-9-25)34(44)45)36(3,4)31(37)16-18-39(32,38)7/h8-11,15,27-28,30-33,43H,1,12-14,16-23,41H2,2-7H3,(H,42,46)(H,44,45)/t27?,28-,30+,31?,32+,33+,37-,38+,39+,40-/m0/s1
• InChIKey: TZQDKJLGTKTULQ-NAUZCVMISA-N
• XLogP: 7.47
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.91
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
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-[(3-amino-2-hydroxypropyl)carbamoyl]-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-[(3-amino-2-hydroxypropyl)carbamoyl]-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 152872272) is 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[(3-amino-2-hydroxypropyl)carbamoyl]-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-[(3-amino-2-hydroxypropyl)carbamoyl]-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-[(3-amino-2-hydroxypropyl)carbamoyl]-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)NCC(O)CN)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-[(3-amino-2-hydroxypropyl)carbamoyl]-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 TZQDKJLGTKTULQ-NAUZCVMISA-N. The full InChI is InChI=1S/C40H58N2O4/c1-24(2)28-14-19-40(35(46)42-23-27(43)22-41)21-20-38(6)30(33(28)40)12-13-32-37(5)17-15-29(25-8-10-26(11-9-25)34(44)45)36(3,4)31(37)16-18-39(32,38)7/h8-11,15,27-28,30-33,43H,1,12-14,16-23,41H2,2-7H3,(H,42,46)(H,44,45)/t27?,28-,30+,31?,32+,33+,37-,38+,39+,40-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-3a-[(3-amino-2-hydroxypropyl)carbamoyl]-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-[(3-amino-2-hydroxypropyl)carbamoyl]-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 630.91 g/mol, XLogP of 7.47, 7 rotatable bonds, 4 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-[(3-amino-2-hydroxypropyl)carbamoyl]-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 152872272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).