N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide

C32H54N2O4 — CID 91330966

About N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide

N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide (PubChem CID 91330966) has the molecular formula C32H54N2O4 and a molecular weight of 530.79 g/mol. Its IUPAC name is N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide.

Molecular Properties

• Compound Name: N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide
• PubChem CID: 91330966
• Molecular Formula: C32H54N2O4
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.41
• IUPAC Name: N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide
• SMILES: CONC1CCC2(C)C(CCC3(C)C2C(O)C=C2C4CC(C)(C(=O)N(C)O)CCC4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C32H54N2O4/c1-27(2)23-10-13-32(7)25(30(23,5)12-11-24(27)33-38-9)22(35)18-20-21-19-29(4,26(36)34(8)37)15-14-28(21,3)16-17-31(20,32)6/h18,21-25,33,35,37H,10-17,19H2,1-9H3
• InChIKey: YTKSUNHQJAMNAN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide?

The IUPAC name of N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide (CID 91330966) is N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide.

What is the SMILES notation for N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide?

The canonical SMILES for N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide is CONC1CCC2(C)C(CCC3(C)C2C(O)C=C2C4CC(C)(C(=O)N(C)O)CCC4(C)CCC23C)C1(C)C.

What is the InChIKey of N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide?

The InChIKey is YTKSUNHQJAMNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N2O4/c1-27(2)23-10-13-32(7)25(30(23,5)12-11-24(27)33-38-9)22(35)18-20-21-19-29(4,26(36)34(8)37)15-14-28(21,3)16-17-31(20,32)6/h18,21-25,33,35,37H,10-17,19H2,1-9H3.

What are the key properties of N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide?

N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide has a molecular weight of 530.79 g/mol, XLogP of 6.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,13-dihydroxy-10-(methoxyamino)-N,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide is sourced from PubChem (CID 91330966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).