[8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate

C38H60N2O6 — CID 134258123

About [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate

[8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 134258123) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

• Compound Name: [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
• PubChem CID: 134258123
• Molecular Formula: C38H60N2O6
• Molecular Weight: 640.91 g/mol
• Exact Mass: 640.45
• IUPAC Name: [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C3CCC4C5=C(C(C)C)C(=O)CC5(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)CCC4C3CCC2C1(C)C
• InChI: InChI=1S/C38H60N2O6/c1-21(2)30-27(42)20-38(39-32(43)36(9,10)40-33(44)46-34(4,5)6)19-16-23-24-13-15-28-35(7,8)29(45-22(3)41)17-18-37(28,11)26(24)14-12-25(23)31(30)38/h21,23-26,28-29H,12-20H2,1-11H3,(H,39,43)(H,40,44)
• InChIKey: NPNFLPAFRMNSOG-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.91
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate?

The IUPAC name of [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate (CID 134258123) is [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate.

What is the SMILES notation for [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate?

The canonical SMILES for [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate is CC(=O)OC1CCC2(C)C3CCC4C5=C(C(C)C)C(=O)CC5(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)CCC4C3CCC2C1(C)C.

What is the InChIKey of [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate?

The InChIKey is NPNFLPAFRMNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-21(2)30-27(42)20-38(39-32(43)36(9,10)40-33(44)46-34(4,5)6)19-16-23-24-13-15-28-35(7,8)29(45-22(3)41)17-18-37(28,11)26(24)14-12-25(23)31(30)38/h21,23-26,28-29H,12-20H2,1-11H3,(H,39,43)(H,40,44).

What are the key properties of [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate?

[8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 640.91 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8,8,11a-trimethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 134258123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).