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

• ChemBase ID: 181361
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: [C@]12(c3c([nH]nc3C)CC1C1C([C@@]3(C(=CC1)CC(CC3)O)C)CC2)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3Cc3c2c(C)n[nH]3)C)C1)C
• InChI: InChI=1S/C21H30N2O/c1-12-19-18(23-22-12)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-17,24H,5-11H2,1-3H3,(H,22,23)/t14?,15?,16?,17?,20-,21-/m0/s1
• InChIKey: HVPVPQFZGNASDB-ZLATWVQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R)-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-ol
• IUPAC Traditional name: (9S,13R)-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-ol

Database IDs

• PubChem SID: 164237271
• PubChem CID: 16395185

CALCULATED PROPERTIES

• Acid pKa: 16.006521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9839253
• LogD (pH = 7.4): 2.9866889
• Log P: 2.9867244
• Molar Refractivity: 98.2103 cm^3
• Polarizability: 37.510395 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds