[(1S,9S,10S,11R,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol

• ChemBase ID: 204900
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: [C@]123[C@@H](Nc4c2cccc4)[C@H]([C@H]2/C(=C/C)/CN([C@H]1C2)CC3)CO
• Canonical SMILES: C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@H]1[C@H](CO)[C@@H]3Nc1c4cccc1
• InChI: InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/b12-2+/t13-,14-,17-,18-,19+/m0/s1
• InChIKey: GNFMIIWVXDLWDU-ODYUKXNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9S,10S,11R,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5-trien-10-yl]methanol
• IUPAC Traditional name: [(1S,9S,10S,11R,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5-trien-10-yl]methanol

Database IDs

• PubChem SID: 164260810
• PubChem CID: 11870900

CALCULATED PROPERTIES

• Acid pKa: 15.4011135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.013098
• LogD (pH = 7.4): -0.9093171
• Log P: 1.4184818
• Molar Refractivity: 90.6475 cm^3
• Polarizability: 34.3278 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds