[3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid

C37H59NO7 — CID 143827288

About [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid

[3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid (PubChem CID 143827288) has the molecular formula C37H59NO7 and a molecular weight of 629.88 g/mol. Its IUPAC name is [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid.

Molecular Properties

• Compound Name: [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid
• PubChem CID: 143827288
• Molecular Formula: C37H59NO7
• Molecular Weight: 629.88 g/mol
• Exact Mass: 629.43
• IUPAC Name: [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid
• SMILES: COC(=O)NC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C)CCC34C)C1=C(C(C)C)C(=O)C2.O=CO
• InChI: InChI=1S/C36H57NO5.CH2O2/c1-21(2)29-24(38)19-36(37-31(40)41-10)18-13-23-22(30(29)36)11-12-26-34(23,8)16-14-25-33(6,7)27(15-17-35(25,26)9)42-28(39)20-32(3,4)5;2-1-3/h21-23,25-27H,11-20H2,1-10H3,(H,37,40);1H,(H,2,3)
• InChIKey: PXCZEWJCYUFWQT-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.88
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid?

The IUPAC name of [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid (CID 143827288) is [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid.

What is the SMILES notation for [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid?

The canonical SMILES for [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid is COC(=O)NC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C)CCC34C)C1=C(C(C)C)C(=O)C2.O=CO.

What is the InChIKey of [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid?

The InChIKey is PXCZEWJCYUFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO5.CH2O2/c1-21(2)29-24(38)19-36(37-31(40)41-10)18-13-23-22(30(29)36)11-12-26-34(23,8)16-14-25-33(6,7)27(15-17-35(25,26)9)42-28(39)20-32(3,4)5;2-1-3/h21-23,25-27H,11-20H2,1-10H3,(H,37,40);1H,(H,2,3).

What are the key properties of [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid?

[3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid has a molecular weight of 629.88 g/mol, XLogP of 7.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-(methoxycarbonylamino)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethylbutanoate;formic acid is sourced from PubChem (CID 143827288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).