(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl acetate

• ChemBase ID: 305021
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c12c(cc3c(c1)CCN1[C@@]4([C@H]3[C@@H](C(=C4)OC)OC(=O)C)CCC1)OCO2
• Canonical SMILES: COC1=C[C@]23[C@@H]([C@@H]1OC(=O)C)c1cc4OCOc4cc1CCN3CCC2
• InChI: InChI=1S/C20H23NO5/c1-12(22)26-19-17(23-2)10-20-5-3-6-21(20)7-4-13-8-15-16(25-11-24-15)9-14(13)18(19)20/h8-10,18-19H,3-7,11H2,1-2H3/t18-,19-,20+/m1/s1
• InChIKey: WZFZRXGNVSHCOI-AQNXPRMDSA-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,^1^0.0^1^5,^1^9]icosa-1(20),4,13,15(19)-tetraen-3-yl acetate
• IUPAC Traditional name: (2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^2,^6.0^6,^1^0.0^1^5,^1^9]icosa-1(20),4,13,15(19)-tetraen-3-yl acetate
• Synonyms: Acetylcephalotaxine

Database IDs

• CAS Number: 24274-60-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8365957
• LogD (pH = 7.4): -0.48462507
• Log P: 1.5241736
• Molar Refractivity: 95.6493 cm^3
• Polarizability: 37.23215 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder