4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-ol

• ChemBase ID: 104173
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: COC1=CC23CCCN2CCc2cc4c(OCO4)cc2C3C1O
• Canonical SMILES: COC1=CC23C(C1O)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
• InChIKey: YMNCVRSYJBNGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-ol; 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-ol
• IUPAC Traditional name: 4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-ol; 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-ol
• Synonyms: CEPHALOTAXINE; Cephalotaxine; 粗榧碱

Database IDs

• CAS Number: 24316-19-6
• MDL Number: MFCD00063372
• PubChem SID: 162091017; 24892876
• PubChem CID: 278679

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 Condition: 2-8°C
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1544 6.1/PG 3

DETAILS

MP Biomedicals - 02154949

An alkaloid isolated from Cephalotaxus halmanensis.

Sigma Aldrich - C6530

Other Notes
从 Cephalotaxus harmanensis 分离的生物碱