(9S,13R)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl acetate

• ChemBase ID: 181733
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: c12c(n(nc2C)C(=O)C)CC2[C@@]1(CCC1[C@@]3(C(=CCC21)CC(OC(=O)C)CC3)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3Cc3c2c(C)nn3C(=O)C)C)C1)C
• InChI: InChI=1S/C25H34N2O3/c1-14-23-22(27(26-14)15(2)28)13-21-19-7-6-17-12-18(30-16(3)29)8-10-24(17,4)20(19)9-11-25(21,23)5/h6,18-21H,7-13H2,1-5H3/t18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: LFSRWPRCKLPVBQ-WFLJIZOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-4(8),6,18-trien-16-yl acetate
• IUPAC Traditional name: (9S,13R)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-4(8),6,18-trien-16-yl acetate

Database IDs

• PubChem SID: 164237643
• PubChem CID: 16395269

CALCULATED PROPERTIES

• Acid pKa: 19.275732
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7476566
• LogD (pH = 7.4): 2.7476587
• Log P: 2.7476587
• Molar Refractivity: 116.6321 cm^3
• Polarizability: 45.079834 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds