4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C₁₂₇H₁₈₈N₄O₁₀ — CID 157358540

About 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 157358540) has the molecular formula C₁₂₇H₁₈₈N₄O₁₀ and a molecular weight of 1930.92 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 157358540
• Molecular Formula: C₁₂₇H₁₈₈N₄O₁₀
• Molecular Weight: 1930.92 g/mol
• Exact Mass: 1929.43
• IUPAC Name: 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(O)CCCC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](c5ccc(C(=O)O)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H62N2O3.C42H62O4.C41H64N2O3/c1-28(2)32-17-23-44(39(49)46-27-20-31-10-8-9-26-45-31)25-24-42(6)34(37(32)44)15-16-36-41(5)21-18-33(29-11-13-30(14-12-29)38(47)48)40(3,4)35(41)19-22-43(36,42)7;1-26(2)30-18-23-42(35(44)11-9-10-27(3)43)25-24-40(7)32(36(30)42)16-17-34-39(6)21-19-31(28-12-14-29(15-13-28)37(45)46)38(4,5)33(39)20-22-41(34,40)8;1-26(2)29-16-21-41(36(46)42-24-25-43(8)9)23-22-39(6)31(34(29)41)14-15-33-38(5)19-17-30(27-10-12-28(13-11-27)35(44)45)37(3,4)32(38)18-20-40(33,39)7/h8-14,26,28,32-37H,15-25,27H2,1-7H3,(H,46,49)(H,47,48);12-15,26,30-34,36,43H,3,9-11,16-25H2,1-2,4-8H3,(H,45,46);10-13,26,29-34H,14-25H2,1-9H3,(H,42,46)(H,44,45)/t32-,33+,34+,35-,36+,37+,41-,42+,43+,44-;30-,31+,32+,33-,34+,36+,39-,40+,41+,42+;29-,30+,31+,32-,33+,34+,38-,39+,40+,41-/m000/s1
• InChIKey: BIJDUCGEPNTBFT-GLGDVIIBSA-N
• XLogP: 29.86
• TPSA: 223.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.92
LogP ≤ 5	29.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 157358540) is 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(O)CCCC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](c5ccc(C(=O)O)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is BIJDUCGEPNTBFT-GLGDVIIBSA-N. The full InChI is InChI=1S/C44H62N2O3.C42H62O4.C41H64N2O3/c1-28(2)32-17-23-44(39(49)46-27-20-31-10-8-9-26-45-31)25-24-42(6)34(37(32)44)15-16-36-41(5)21-18-33(29-11-13-30(14-12-29)38(47)48)40(3,4)35(41)19-22-43(36,42)7;1-26(2)30-18-23-42(35(44)11-9-10-27(3)43)25-24-40(7)32(36(30)42)16-17-34-39(6)21-19-31(28-12-14-29(15-13-28)37(45)46)38(4,5)33(39)20-22-41(34,40)8;1-26(2)29-16-21-41(36(46)42-24-25-43(8)9)23-22-39(6)31(34(29)41)14-15-33-38(5)19-17-30(27-10-12-28(13-11-27)35(44)45)37(3,4)32(38)18-20-40(33,39)7/h8-14,26,28,32-37H,15-25,27H2,1-7H3,(H,46,49)(H,47,48);12-15,26,30-34,36,43H,3,9-11,16-25H2,1-2,4-8H3,(H,45,46);10-13,26,29-34H,14-25H2,1-9H3,(H,42,46)(H,44,45)/t32-,33+,34+,35-,36+,37+,41-,42+,43+,44-;30-,31+,32+,33-,34+,36+,39-,40+,41+,42+;29-,30+,31+,32-,33+,34+,38-,39+,40+,41-/m000/s1.

What are the key properties of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 1930.92 g/mol, XLogP of 29.86, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-(5-hydroxyhex-5-enoyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 157358540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157358540 — identifiers, structure, computed properties (public domain)

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