(1S,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-7-ol

• ChemBase ID: 305614
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1(ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C\C)/C3)CO)O
• Canonical SMILES: OCC1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@H]1C4)[nH]c1c3cc(O)cc1
• InChI: InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15?,17+,18+/m1/s1
• InChIKey: VTVQHYQGTTVKDE-VWFUFAFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-7-ol
• IUPAC Traditional name: (1S,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-7-ol
• Synonyms: Sarpagine

Database IDs

• CAS Number: 482-68-8

CALCULATED PROPERTIES

• Acid pKa: 9.553678
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.73678213
• LogD (pH = 7.4): 1.8323765
• Log P: 1.9048821
• Molar Refractivity: 91.3017 cm^3
• Polarizability: 36.044933 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0