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

• ChemBase ID: 183683
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: c12c(n(nc2C)C(=O)C)CC2[C@@]1(CCC1[C@@]3([C@H](CC(OC(=O)C)CC3)CCC21)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1Cc1c2c(C)nn1C(=O)C)C)C
• InChI: InChI=1S/C25H36N2O3/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/h17-21H,6-13H2,1-5H3/t17-,18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: DLCTVKXJNPOKCT-SEAGOOSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13S,18S)-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-dien-16-yl acetate
• IUPAC Traditional name: (9S,13S,18S)-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-dien-16-yl acetate

Database IDs

• PubChem SID: 164239593
• PubChem CID: 16395772

CALCULATED PROPERTIES

• Acid pKa: 19.275745
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1532362
• LogD (pH = 7.4): 3.1532383
• Log P: 3.1532383
• Molar Refractivity: 115.7821 cm^3
• Polarizability: 45.322754 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