cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C53H78N4O6 — CID 130200215

About cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 130200215) has the molecular formula C53H78N4O6 and a molecular weight of 867.23 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 130200215
• Molecular Formula: C53H78N4O6
• Molecular Weight: 867.23 g/mol
• Exact Mass: 866.59
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: Cc1nc2ccc(C(=O)NC(C)(C)CNCC[C@@]34CC[C@]5(C)[C@H](CC[C@@]6(C)[C@@]5(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)CC[C@@]56C)C3=C(C(C)C)C(=O)C4)cc2[nH]1
• InChI: InChI=1S/C53H78N4O6/c1-30(2)41-38(58)28-53(24-25-54-29-46(4,5)57-43(59)32-14-15-36-37(26-32)56-31(3)55-36)23-22-49(10)33(42(41)53)16-20-52(13)50(11)19-18-40(48(8,9)39(50)17-21-51(49,52)12)63-45(62)35-27-34(44(60)61)47(35,6)7/h14-15,26,30,33-35,39-40,54H,16-25,27-29H2,1-13H3,(H,55,56)(H,57,59)(H,60,61)/t33-,34+,35-,39+,40+,49-,50+,51+,52-,53-/m1/s1
• InChIKey: PQGQEUNRJVGUCY-ODQCYTLZSA-N
• XLogP: 10.39
• TPSA: 150.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.23
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 130200215) is cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is Cc1nc2ccc(C(=O)NC(C)(C)CNCC[C@@]34CC[C@]5(C)[C@H](CC[C@@]6(C)[C@@]5(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)CC[C@@]56C)C3=C(C(C)C)C(=O)C4)cc2[nH]1.

What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is PQGQEUNRJVGUCY-ODQCYTLZSA-N. The full InChI is InChI=1S/C53H78N4O6/c1-30(2)41-38(58)28-53(24-25-54-29-46(4,5)57-43(59)32-14-15-36-37(26-32)56-31(3)55-36)23-22-49(10)33(42(41)53)16-20-52(13)50(11)19-18-40(48(8,9)39(50)17-21-51(49,52)12)63-45(62)35-27-34(44(60)61)47(35,6)7/h14-15,26,30,33-35,39-40,54H,16-25,27-29H2,1-13H3,(H,55,56)(H,57,59)(H,60,61)/t33-,34+,35-,39+,40+,49-,50+,51+,52-,53-/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 867.23 g/mol, XLogP of 10.39, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130200215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).