[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C42H61N3O — CID 129119330

About [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 129119330) has the molecular formula C42H61N3O and a molecular weight of 623.97 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 129119330
• Molecular Formula: C42H61N3O
• Molecular Weight: 623.97 g/mol
• Exact Mass: 623.48
• IUPAC Name: [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H61N3O/c1-26(2)28-18-22-42(37(46)45-25-11-14-32(45)36-43-30-12-9-10-13-31(30)44-36)24-23-40(7)29(35(28)42)15-16-34-39(6)20-17-27(3)38(4,5)33(39)19-21-41(34,40)8/h9-10,12-13,27-29,32-35H,1,11,14-25H2,2-8H3,(H,43,44)/t27-,28-,29+,32-,33-,34+,35+,39-,40+,41+,42-/m0/s1
• InChIKey: HVJMZTXOEURIHL-SEZQWHMOSA-N
• XLogP: 10.52
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.97
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 129119330) is [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is HVJMZTXOEURIHL-SEZQWHMOSA-N. The full InChI is InChI=1S/C42H61N3O/c1-26(2)28-18-22-42(37(46)45-25-11-14-32(45)36-43-30-12-9-10-13-31(30)44-36)24-23-40(7)29(35(28)42)15-16-34-39(6)20-17-27(3)38(4,5)33(39)19-21-41(34,40)8/h9-10,12-13,27-29,32-35H,1,11,14-25H2,2-8H3,(H,43,44)/t27-,28-,29+,32-,33-,34+,35+,39-,40+,41+,42-/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?

[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 623.97 g/mol, XLogP of 10.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129119330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).