(1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene

• ChemBase ID: 306005
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c1ccc2c(c1)c1c(n2OC)[C@@H]2C[C@@H]3/C(=C/C)/CN([C@@H](C1)C3CO2)C
• Canonical SMILES: C/C=C/1\CN(C)[C@@H]2C3[C@@H]1C[C@H](OC3)c1c(C2)c2c(n1OC)cccc2
• InChI: InChI=1S/C21H26N2O2/c1-4-13-11-22(2)19-9-16-14-7-5-6-8-18(14)23(24-3)21(16)20-10-15(13)17(19)12-25-20/h4-8,15,17,19-20H,9-12H2,1-3H3/b13-4+/t15-,17?,19+,20+/m1/s1
• InChIKey: WZEYGSAJRPIRJA-WNVLZHRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]icosa-2(10),4,6,8-tetraene
• IUPAC Traditional name: (1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]icosa-2(10),4,6,8-tetraene
• Synonyms: N-Methoxyanhydrovobasinediol

Database IDs

• CAS Number: 125180-42-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15361983
• LogD (pH = 7.4): 1.9091798
• Log P: 2.5572295
• Molar Refractivity: 101.7296 cm^3
• Polarizability: 39.890507 Å^3
• Polar Surface Area: 26.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder