methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate

C46H61N3O4 — CID 89132237

About methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate

methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate (PubChem CID 89132237) has the molecular formula C46H61N3O4 and a molecular weight of 720.01 g/mol. Its IUPAC name is methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate
• PubChem CID: 89132237
• Molecular Formula: C46H61N3O4
• Molecular Weight: 720.01 g/mol
• Exact Mass: 719.47
• IUPAC Name: methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate
• SMILES: C=C(C)C1CC[C@]2(C(=O)NCc3cccc(-c4nc5ccc(C(=O)OC)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/C46H61N3O4/c1-27(2)31-16-21-46(41(52)47-26-28-10-9-11-29(24-28)39-48-33-14-12-30(40(51)53-8)25-34(33)49-39)23-22-44(6)32(38(31)46)13-15-36-43(5)19-18-37(50)42(3,4)35(43)17-20-45(36,44)7/h9-12,14,24-25,31-32,35-38,50H,1,13,15-23,26H2,2-8H3,(H,47,52)(H,48,49)/t31?,32?,35?,36?,37-,38?,43-,44+,45+,46-/m0/s1
• InChIKey: ZKFDKDTWNDBJOT-KZZJPSEZSA-N
• XLogP: 9.65
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.01
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
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 methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate (CID 89132237) is methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate is C=C(C)C1CC[C@]2(C(=O)NCc3cccc(-c4nc5ccc(C(=O)OC)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 methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate?

The InChIKey is ZKFDKDTWNDBJOT-KZZJPSEZSA-N. The full InChI is InChI=1S/C46H61N3O4/c1-27(2)31-16-21-46(41(52)47-26-28-10-9-11-29(24-28)39-48-33-14-12-30(40(51)53-8)25-34(33)49-39)23-22-44(6)32(38(31)46)13-15-36-43(5)19-18-37(50)42(3,4)35(43)17-20-45(36,44)7/h9-12,14,24-25,31-32,35-38,50H,1,13,15-23,26H2,2-8H3,(H,47,52)(H,48,49)/t31?,32?,35?,36?,37-,38?,43-,44+,45+,46-/m0/s1.

What are the key properties of methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate?

methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate has a molecular weight of 720.01 g/mol, XLogP of 9.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[[(1R,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]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 89132237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).