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

• ChemBase ID: 183128
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: [C@]12(c3c(onc3C)CC1C1C([C@@]3(C(=CC1)C[C@@H](CC3)O)C)CC2)C
• Canonical SMILES: O[C@@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3Cc3c2c(C)no3)C)C1)C
• InChI: InChI=1S/C21H29NO2/c1-12-19-18(24-22-12)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-17,23H,5-11H2,1-3H3/t14-,15?,16?,17?,20+,21+/m1/s1
• InChIKey: CWEKHXSSQMBRHH-MOINXIMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R,16R)-7,9,13-trimethyl-5-oxa-6-azapentacyclo[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,16R)-7,9,13-trimethyl-5-oxa-6-azapentacyclo[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: 164239038
• PubChem CID: 16395623

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0470347
• LogD (pH = 7.4): 3.047085
• Log P: 3.0470858
• Molar Refractivity: 95.9649 cm^3
• Polarizability: 36.68205 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds