cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C48H73N3O5 — CID 129126709

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129126709) has the molecular formula C48H73N3O5 and a molecular weight of 772.13 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 129126709
• Molecular Formula: C48H73N3O5
• Molecular Weight: 772.13 g/mol
• Exact Mass: 771.56
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)N3CCC[C@H]3c3ncc(C(C)C)[nH]3)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/C48H73N3O5/c1-27(2)29-16-21-48(42(55)51-24-12-13-34(51)39-49-26-33(50-39)28(3)4)23-22-46(10)30(38(29)48)14-15-36-45(9)19-18-37(44(7,8)35(45)17-20-47(36,46)11)56-41(54)32-25-31(40(52)53)43(32,5)6/h26,28-32,34-38H,1,12-25H2,2-11H3,(H,49,50)(H,52,53)/t29?,30-,31+,32-,34+,35?,36?,37+,38?,45+,46-,47-,48+/m1/s1
• InChIKey: SCZOCWFNXQGLLK-MJKAQEKKSA-N
• XLogP: 10.51
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.13
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129126709) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)N3CCC[C@H]3c3ncc(C(C)C)[nH]3)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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is SCZOCWFNXQGLLK-MJKAQEKKSA-N. The full InChI is InChI=1S/C48H73N3O5/c1-27(2)29-16-21-48(42(55)51-24-12-13-34(51)39-49-26-33(50-39)28(3)4)23-22-46(10)30(38(29)48)14-15-36-45(9)19-18-37(44(7,8)35(45)17-20-47(36,46)11)56-41(54)32-25-31(40(52)53)43(32,5)6/h26,28-32,34-38H,1,12-25H2,2-11H3,(H,49,50)(H,52,53)/t29?,30-,31+,32-,34+,35?,36?,37+,38?,45+,46-,47-,48+/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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 772.13 g/mol, XLogP of 10.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-3a-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129126709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).