cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C55H80N4O5 — CID 129124825

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129124825) has the molecular formula C55H80N4O5 and a molecular weight of 877.27 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 129124825
• Molecular Formula: C55H80N4O5
• Molecular Weight: 877.27 g/mol
• Exact Mass: 876.61
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)N3CCC[C@H]3c3nc4ccccc4n3CCN3CCCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C55H80N4O5/c1-34(2)35-20-25-55(49(63)59-30-14-17-41(59)46-56-39-15-10-11-16-40(39)58(46)32-31-57-28-12-13-29-57)27-26-53(8)36(45(35)55)18-19-43-52(7)23-22-44(51(5,6)42(52)21-24-54(43,53)9)64-48(62)38-33-37(47(60)61)50(38,3)4/h10-11,15-16,35-38,41-45H,1,12-14,17-33H2,2-9H3,(H,60,61)/t35?,36-,37+,38-,41+,42?,43?,44+,45?,52+,53-,54-,55+/m1/s1
• InChIKey: RFURBKIMAVJNDT-CTWWQARASA-N
• XLogP: 11.11
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.27
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129124825) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)N3CCC[C@H]3c3nc4ccccc4n3CCN3CCCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is RFURBKIMAVJNDT-CTWWQARASA-N. The full InChI is InChI=1S/C55H80N4O5/c1-34(2)35-20-25-55(49(63)59-30-14-17-41(59)46-56-39-15-10-11-16-40(39)58(46)32-31-57-28-12-13-29-57)27-26-53(8)36(45(35)55)18-19-43-52(7)23-22-44(51(5,6)42(52)21-24-54(43,53)9)64-48(62)38-33-37(47(60)61)50(38,3)4/h10-11,15-16,35-38,41-45H,1,12-14,17-33H2,2-9H3,(H,60,61)/t35?,36-,37+,38-,41+,42?,43?,44+,45?,52+,53-,54-,55+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 877.27 g/mol, XLogP of 11.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129124825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).