4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

C53H82ClNO7 — CID 123224625

About 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (PubChem CID 123224625) has the molecular formula C53H82ClNO7 and a molecular weight of 880.69 g/mol. Its IUPAC name is 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

Molecular Properties

• Compound Name: 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• PubChem CID: 123224625
• Molecular Formula: C53H82ClNO7
• Molecular Weight: 880.69 g/mol
• Exact Mass: 879.58
• IUPAC Name: 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• SMILES: CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C53H82ClNO7/c1-33(2)36-22-27-53(40(56)32-55(45(59)62-47(6,7)8)31-34-16-18-35(54)19-17-34)29-28-51(14)37(43(36)53)20-21-39-50(13)25-24-41(49(11,12)38(50)23-26-52(39,51)15)60-42(57)30-48(9,10)44(58)61-46(3,4)5/h16-19,33,37-41,56H,20-32H2,1-15H3
• InChIKey: CCJJYAFGLACTJT-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.69
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The IUPAC name of 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (CID 123224625) is 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

What is the SMILES notation for 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The canonical SMILES for 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The InChIKey is CCJJYAFGLACTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82ClNO7/c1-33(2)36-22-27-53(40(56)32-55(45(59)62-47(6,7)8)31-34-16-18-35(54)19-17-34)29-28-51(14)37(43(36)53)20-21-39-50(13)25-24-41(49(11,12)38(50)23-26-52(39,51)15)60-42(57)30-48(9,10)44(58)61-46(3,4)5/h16-19,33,37-41,56H,20-32H2,1-15H3.

What are the key properties of 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate has a molecular weight of 880.69 g/mol, XLogP of 12.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is sourced from PubChem (CID 123224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).