4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

C55H82ClNO9 — CID 130395428

About 4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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 130395428) has the molecular formula C55H82ClNO9 and a molecular weight of 936.71 g/mol. Its IUPAC name is 4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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: 130395428
• Molecular Formula: C55H82ClNO9
• Molecular Weight: 936.71 g/mol
• Exact Mass: 935.57
• IUPAC Name: 4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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(=O)O[C@@H](CN(Cc1ccc(Cl)cc1)C(=O)OC(C)(C)C)[C@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]4CC[C@]32C)C2=C(C(C)C)C(=O)CC21
• InChI: InChI=1S/C55H82ClNO9/c1-32(2)45-39(59)27-36-37(40(63-33(3)58)31-57(48(62)66-50(7,8)9)30-34-17-19-35(56)20-18-34)28-55(16)38(46(36)45)21-22-42-53(14)25-24-43(52(12,13)41(53)23-26-54(42,55)15)64-44(60)29-51(10,11)47(61)65-49(4,5)6/h17-20,32,36-38,40-43H,21-31H2,1-16H3/t36?,37-,38+,40-,41-,42+,43-,53-,54+,55+/m0/s1
• InChIKey: KBYLMSUJOAWBSZ-VHYCTZFHSA-N
• XLogP: 12.52
• TPSA: 125.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.71
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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 130395428) is 4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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(=O)O[C@@H](CN(Cc1ccc(Cl)cc1)C(=O)OC(C)(C)C)[C@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]4CC[C@]32C)C2=C(C(C)C)C(=O)CC21.

What is the InChIKey of 4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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 KBYLMSUJOAWBSZ-VHYCTZFHSA-N. The full InChI is InChI=1S/C55H82ClNO9/c1-32(2)45-39(59)27-36-37(40(63-33(3)58)31-57(48(62)66-50(7,8)9)30-34-17-19-35(56)20-18-34)28-55(16)38(46(36)45)21-22-42-53(14)25-24-43(52(12,13)41(53)23-26-54(42,55)15)64-44(60)29-51(10,11)47(61)65-49(4,5)6/h17-20,32,36-38,40-43H,21-31H2,1-16H3/t36?,37-,38+,40-,41-,42+,43-,53-,54+,55+/m0/s1.

What are the key properties of 4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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 936.71 g/mol, XLogP of 12.52, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(4S,5aR,5bR,7aR,9S,11aR,11bR,13aS)-4-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,3a,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 130395428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).