cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

C60H88N2O8 — CID 87181467

About cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 87181467) has the molecular formula C60H88N2O8 and a molecular weight of 965.37 g/mol. Its IUPAC name is cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
• PubChem CID: 87181467
• Molecular Formula: C60H88N2O8
• Molecular Weight: 965.37 g/mol
• Exact Mass: 964.65
• IUPAC Name: cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)NC3CC(C(=O)N4CCC(C(=O)OCC)CC4)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H]([C@]6(C(=O)O)C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C60H88N2O8/c1-13-69-49(64)38-24-31-62(32-25-38)48(63)41-33-46(53(41,4)5)61-51(66)59-28-21-39(36(2)3)47(59)40-19-20-45-56(10)26-22-44(54(6,7)43(56)23-27-58(45,12)57(40,11)29-30-59)60(52(67)68)34-42(55(60,8)9)50(65)70-35-37-17-15-14-16-18-37/h14-18,38-47H,2,13,19-35H2,1,3-12H3,(H,61,66)(H,67,68)/t39?,40-,41?,42+,43-,44+,45-,46?,47-,56-,57-,58-,59+,60+/m1/s1
• InChIKey: UDOVQBPLNHVQMO-KFBIIDJKSA-N
• XLogP: 11.45
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.37
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	2
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,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (CID 87181467) is cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)NC3CC(C(=O)N4CCC(C(=O)OCC)CC4)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H]([C@]6(C(=O)O)C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The InChIKey is UDOVQBPLNHVQMO-KFBIIDJKSA-N. The full InChI is InChI=1S/C60H88N2O8/c1-13-69-49(64)38-24-31-62(32-25-38)48(63)41-33-46(53(41,4)5)61-51(66)59-28-21-39(36(2)3)47(59)40-19-20-45-56(10)26-22-44(54(6,7)43(56)23-27-58(45,12)57(40,11)29-30-59)60(52(67)68)34-42(55(60,8)9)50(65)70-35-37-17-15-14-16-18-37/h14-18,38-47H,2,13,19-35H2,1,3-12H3,(H,61,66)(H,67,68)/t39?,40-,41?,42+,43-,44+,45-,46?,47-,56-,57-,58-,59+,60+/m1/s1.

What are the key properties of cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 965.37 g/mol, XLogP of 11.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 87181467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).