19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

• ChemBase ID: 103161
• Molecular Formular: C28H33NO7
• Molecular Mass: 495.56412
• Monoisotopic Mass: 495.2257024
• SMILES: CC1C/C=C/C2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)O/C=C/C(C)(O)C1=O
• Canonical SMILES: O=C1O/C=C/C(C)(O)C(=O)C(C/C=C/C2C3(O1)C(=O)NC(C3C(C)C1(C2O1)C)Cc1ccccc1)C
• InChI: InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)
• InChIKey: LAJXCUNOQSHRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione
• IUPAC Traditional name: 19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione
• Synonyms: CYTOCHALASIN E

Database IDs

• CAS Number: 36011-19-5
• EC Number: 252-835-7
• PubChem SID: 162091272
• PubChem CID: 6364616

CALCULATED PROPERTIES

• Acid pKa: 12.537551
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7027762
• LogD (pH = 7.4): 3.7027733
• Log P: 3.7027762
• Molar Refractivity: 131.3269 cm^3
• Polarizability: 51.537853 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-208°C (decomposes)

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: HA5360000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3172
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153

DETAILS

MP Biomedicals - 02150772

From Aspergillus clavatus
Crystalline