N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide

C36H49N3O4 — CID 170730108

About N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide

N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide (PubChem CID 170730108) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide
• PubChem CID: 170730108
• Molecular Formula: C36H49N3O4
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.37
• IUPAC Name: N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide
• SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CC[C@@]2(C)C3CC(C)(NC(=O)C(=O)N4C[C@H]5C[C@@H](C4)N5C)CCC3(C)CCC12C
• InChI: InChI=1S/C36H49N3O4/c1-21-24-8-9-27-34(4,25(24)17-26(40)29(21)41)13-15-36(6)28-18-33(3,12-10-32(28,2)11-14-35(27,36)5)37-30(42)31(43)39-19-22-16-23(20-39)38(22)7/h8-9,17,22-23,28,41H,10-16,18-20H2,1-7H3,(H,37,42)/t22-,23+,28?,32?,33?,34?,35?,36-/m0/s1
• InChIKey: NIOPGBCGIUHJTC-BACNVPDZSA-N
• XLogP: 5.40
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide?

The IUPAC name of N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide (CID 170730108) is N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide.

What is the SMILES notation for N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide?

The canonical SMILES for N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide is CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CC[C@@]2(C)C3CC(C)(NC(=O)C(=O)N4C[C@H]5C[C@@H](C4)N5C)CCC3(C)CCC12C.

What is the InChIKey of N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide?

The InChIKey is NIOPGBCGIUHJTC-BACNVPDZSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-21-24-8-9-27-34(4,25(24)17-26(40)29(21)41)13-15-36(6)28-18-33(3,12-10-32(28,2)11-14-35(27,36)5)37-30(42)31(43)39-19-22-16-23(20-39)38(22)7/h8-9,17,22-23,28,41H,10-16,18-20H2,1-7H3,(H,37,42)/t22-,23+,28?,32?,33?,34?,35?,36-/m0/s1.

What are the key properties of N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide?

N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide has a molecular weight of 587.81 g/mol, XLogP of 5.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide is sourced from PubChem (CID 170730108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).