4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C43H68N2O7 — CID 123735118

About 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123735118) has the molecular formula C43H68N2O7 and a molecular weight of 725.02 g/mol. Its IUPAC name is 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 123735118
• Molecular Formula: C43H68N2O7
• Molecular Weight: 725.02 g/mol
• Exact Mass: 724.50
• IUPAC Name: 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1C(=O)C[C@]2(NC(=O)OCC3CCCN(C)C3)CC[C@]3(C)C(=C12)CCC1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C2CC[C@]13C
• InChI: InChI=1S/C43H68N2O7/c1-26(2)34-29(46)22-43(44-37(50)51-25-27-12-11-21-45(10)24-27)20-19-41(8)28(35(34)43)13-14-31-40(7)17-16-32(52-33(47)23-38(3,4)36(48)49)39(5,6)30(40)15-18-42(31,41)9/h26-27,30-32,34H,11-25H2,1-10H3,(H,44,50)(H,48,49)/t27?,30?,31?,32-,34?,40-,41+,42+,43+/m0/s1
• InChIKey: SWMXDZVRXQJEHG-JEJQTUMHSA-N
• XLogP: 8.20
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.02
LogP ≤ 5	8.20
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 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 123735118) is 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1C(=O)C[C@]2(NC(=O)OCC3CCCN(C)C3)CC[C@]3(C)C(=C12)CCC1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C2CC[C@]13C.

What is the InChIKey of 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is SWMXDZVRXQJEHG-JEJQTUMHSA-N. The full InChI is InChI=1S/C43H68N2O7/c1-26(2)34-29(46)22-43(44-37(50)51-25-27-12-11-21-45(10)24-27)20-19-41(8)28(35(34)43)13-14-31-40(7)17-16-32(52-33(47)23-38(3,4)36(48)49)39(5,6)30(40)15-18-42(31,41)9/h26-27,30-32,34H,11-25H2,1-10H3,(H,44,50)(H,48,49)/t27?,30?,31?,32-,34?,40-,41+,42+,43+/m0/s1.

What are the key properties of 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 725.02 g/mol, XLogP of 8.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-3-yl)methoxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123735118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).