4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

C63H96ClNO11 — CID 163738066

About 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (PubChem CID 163738066) has the molecular formula C63H96ClNO11 and a molecular weight of 1078.91 g/mol. Its IUPAC name is 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

Molecular Properties

• Compound Name: 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• PubChem CID: 163738066
• Molecular Formula: C63H96ClNO11
• Molecular Weight: 1078.91 g/mol
• Exact Mass: 1077.67
• IUPAC Name: 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)OC(=O)CC(C)(C)C(=O)OC(C)(C)C)CC1=O
• InChI: InChI=1S/C63H96ClNO11/c1-38(2)49-42(66)33-63(46(73-48(68)35-58(14,15)52(70)75-55(6,7)8)37-65(53(71)76-56(9,10)11)36-39-21-23-40(64)24-22-39)32-31-61(19)41(50(49)63)25-26-44-60(18)29-28-45(59(16,17)43(60)27-30-62(44,61)20)72-47(67)34-57(12,13)51(69)74-54(3,4)5/h21-24,38,41,43-46H,25-37H2,1-20H3/t41-,43+,44-,45+,46?,60+,61-,62-,63+/m1/s1
• InChIKey: LFJDYKXNEBTVQF-UFYPEHQYSA-N
• XLogP: 14.40
• TPSA: 151.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.91
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The IUPAC name of 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (CID 163738066) is 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

What is the SMILES notation for 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The canonical SMILES for 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(CN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)OC(=O)CC(C)(C)C(=O)OC(C)(C)C)CC1=O.

What is the InChIKey of 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The InChIKey is LFJDYKXNEBTVQF-UFYPEHQYSA-N. The full InChI is InChI=1S/C63H96ClNO11/c1-38(2)49-42(66)33-63(46(73-48(68)35-58(14,15)52(70)75-55(6,7)8)37-65(53(71)76-56(9,10)11)36-39-21-23-40(64)24-22-39)32-31-61(19)41(50(49)63)25-26-44-60(18)29-28-45(59(16,17)43(60)27-30-62(44,61)20)72-47(67)34-57(12,13)51(69)74-54(3,4)5/h21-24,38,41,43-46H,25-37H2,1-20H3/t41-,43+,44-,45+,46?,60+,61-,62-,63+/m1/s1.

What are the key properties of 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate has a molecular weight of 1078.91 g/mol, XLogP of 14.40, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is sourced from PubChem (CID 163738066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).