cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C49H75N3O5 — CID 126542184

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 126542184) has the molecular formula C49H75N3O5 and a molecular weight of 786.15 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 126542184
• Molecular Formula: C49H75N3O5
• Molecular Weight: 786.15 g/mol
• Exact Mass: 785.57
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: Cc1cncn1C[C@@H]1CCCN1C(=O)[C@]12CC[C@@H](C3(C)CC3)[C@@H]1[C@H]1CC[C@@]3(C)[C@@](C)(CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)CC[C@@]43C)[C@]1(C)CC2
• InChI: InChI=1S/C49H75N3O5/c1-30-27-50-29-51(30)28-31-12-11-25-52(31)41(56)49-20-14-32(44(6)21-22-44)38(49)33-13-18-48(10)46(8)17-16-37(57-40(55)35-26-34(39(53)54)42(35,2)3)43(4,5)36(46)15-19-47(48,9)45(33,7)23-24-49/h27,29,31-38H,11-26,28H2,1-10H3,(H,53,54)/t31-,32+,33+,34-,35+,36-,37-,38+,45+,46-,47-,48+,49-/m0/s1
• InChIKey: YAEACSXIRSBPDW-BWEONUKQSA-N
• XLogP: 10.11
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.15
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 126542184) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is Cc1cncn1C[C@@H]1CCCN1C(=O)[C@]12CC[C@@H](C3(C)CC3)[C@@H]1[C@H]1CC[C@@]3(C)[C@@](C)(CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)CC[C@@]43C)[C@]1(C)CC2.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is YAEACSXIRSBPDW-BWEONUKQSA-N. The full InChI is InChI=1S/C49H75N3O5/c1-30-27-50-29-51(30)28-31-12-11-25-52(31)41(56)49-20-14-32(44(6)21-22-44)38(49)33-13-18-48(10)46(8)17-16-37(57-40(55)35-26-34(39(53)54)42(35,2)3)43(4,5)36(46)15-19-47(48,9)45(33,7)23-24-49/h27,29,31-38H,11-26,28H2,1-10H3,(H,53,54)/t31-,32+,33+,34-,35+,36-,37-,38+,45+,46-,47-,48+,49-/m0/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 786.15 g/mol, XLogP of 10.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,11b-hexamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-[(5-methylimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,9,10,11,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 126542184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).