(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-ol

• ChemBase ID: 70495
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: N12[C@@]3([C@H](c4c(CC1)cc1c(c4)OCO1)[C@@H](C(=C3)OC)O)CCC2
• Canonical SMILES: COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1CCN3CCC2
• InChI: InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1
• InChIKey: YMNCVRSYJBNGLD-KURKYZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-ol
• IUPAC Traditional name: (2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-ol
• Synonyms: Cephalotaxine

Database IDs

• CAS Number: 24316-19-6
• PubChem SID: 162036210
• PubChem CID: 65305

CALCULATED PROPERTIES

• Acid pKa: 13.51283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2385192
• LogD (pH = 7.4): -0.80307955
• Log P: 1.0830482
• Molar Refractivity: 86.4978 cm^3
• Polarizability: 33.31152 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%