cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate

C55H80N2O4 — CID 161188305

About cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate

cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 161188305) has the molecular formula C55H80N2O4 and a molecular weight of 833.25 g/mol. Its IUPAC name is cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate
• PubChem CID: 161188305
• Molecular Formula: C55H80N2O4
• Molecular Weight: 833.25 g/mol
• Exact Mass: 832.61
• IUPAC Name: cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate
• SMILES: Cc1nnc([C@H]2C[C@@H](CC(=O)[C@]34CC[C@@H](C5(C)CC5)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](Cc8ccccc8)C7(C)C)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C2(C)C)o1
• InChI: InChI=1S/C55H80N2O4/c1-33-56-57-46(60-33)39-30-36(48(39,2)3)32-43(58)55-24-19-37(51(8)25-26-51)45(55)38-17-18-42-52(9)22-21-44(50(6,7)41(52)20-23-54(42,11)53(38,10)27-28-55)61-47(59)40-31-35(49(40,4)5)29-34-15-13-12-14-16-34/h12-16,35-42,44-45H,17-32H2,1-11H3/t35-,36+,37-,38-,39-,40-,41+,42-,44+,45-,52+,53-,54-,55-/m1/s1
• InChIKey: ZNGSCWAQJRLPIJ-RYVTUGAPSA-N
• XLogP: 13.17
• TPSA: 82.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.25
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The IUPAC name of cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate (CID 161188305) is cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate.

What is the SMILES notation for cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The canonical SMILES for cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate is Cc1nnc([C@H]2C[C@@H](CC(=O)[C@]34CC[C@@H](C5(C)CC5)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](Cc8ccccc8)C7(C)C)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C2(C)C)o1.

What is the InChIKey of cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

The InChIKey is ZNGSCWAQJRLPIJ-RYVTUGAPSA-N. The full InChI is InChI=1S/C55H80N2O4/c1-33-56-57-46(60-33)39-30-36(48(39,2)3)32-43(58)55-24-19-37(51(8)25-26-51)45(55)38-17-18-42-52(9)22-21-44(50(6,7)41(52)20-23-54(42,11)53(38,10)27-28-55)61-47(59)40-31-35(49(40,4)5)29-34-15-13-12-14-16-34/h12-16,35-42,44-45H,17-32H2,1-11H3/t35-,36+,37-,38-,39-,40-,41+,42-,44+,45-,52+,53-,54-,55-/m1/s1.

What are the key properties of cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate?

cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 833.25 g/mol, XLogP of 13.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3S)-3-benzyl-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 161188305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).