2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid

C47H64N4O4 — CID 159229624

About 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid

2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 159229624) has the molecular formula C47H64N4O4 and a molecular weight of 749.05 g/mol. Its IUPAC name is 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 159229624
• Molecular Formula: C47H64N4O4
• Molecular Weight: 749.05 g/mol
• Exact Mass: 748.49
• IUPAC Name: 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)NCc3cccc(CNCc4nc5ccc(C(=O)O)cc5[nH]4)c3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C47H64N4O4/c1-28(2)32-15-20-47(22-21-45(6)33(40(32)47)12-14-37-44(5)18-17-38(52)43(3,4)36(44)16-19-46(37,45)7)42(55)49-26-30-10-8-9-29(23-30)25-48-27-39-50-34-13-11-31(41(53)54)24-35(34)51-39/h8-11,13,23-24,32-33,36-38,40,48,52H,1,12,14-22,25-27H2,2-7H3,(H,49,55)(H,50,51)(H,53,54)/t32?,33?,36?,37?,38-,40?,44-,45+,46+,47-/m0/s1
• InChIKey: DGCNWHVTXADOFD-NYWJPSGXSA-N
• XLogP: 9.19
• TPSA: 127.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.05
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid (CID 159229624) is 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)NCc3cccc(CNCc4nc5ccc(C(=O)O)cc5[nH]4)c3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is DGCNWHVTXADOFD-NYWJPSGXSA-N. The full InChI is InChI=1S/C47H64N4O4/c1-28(2)32-15-20-47(22-21-45(6)33(40(32)47)12-14-37-44(5)18-17-38(52)43(3,4)36(44)16-19-46(37,45)7)42(55)49-26-30-10-8-9-29(23-30)25-48-27-39-50-34-13-11-31(41(53)54)24-35(34)51-39/h8-11,13,23-24,32-33,36-38,40,48,52H,1,12,14-22,25-27H2,2-7H3,(H,49,55)(H,50,51)(H,53,54)/t32?,33?,36?,37?,38-,40?,44-,45+,46+,47-/m0/s1.

What are the key properties of 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid?

2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 749.05 g/mol, XLogP of 9.19, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159229624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).