16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

• ChemBase ID: 105923
• Molecular Formular: C29H37NO5
• Molecular Mass: 479.60778
• Monoisotopic Mass: 479.26717329
• SMILES: CC1CCCC(O)/C=C\C(=O)OC23C(/C=C/C1)C(O)C(=C)C(C)C2C(Cc1ccccc1)NC3=O
• Canonical SMILES: CC1CCCC(O)/C=C\C(=O)OC23C(/C=C/C1)C(O)C(=C)C(C3C(NC2=O)Cc1ccccc1)C
• InChI: InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
• InChIKey: GBOGMAARMMDZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione
• IUPAC Traditional name: cytochalasin B
• Synonyms: CYTOCHALASIN B

Database IDs

• CAS Number: 14930-96-2
• EC Number: 239-000-2
• PubChem SID: 162087646
• PubChem CID: 5836499

CALCULATED PROPERTIES

• Acid pKa: 13.110297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.082357
• LogD (pH = 7.4): 4.082356
• Log P: 4.082357
• Molar Refractivity: 136.417 cm^3
• Polarizability: 52.98627 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221°C

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light
• RTECS: RO0205000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25
• Safety Statements: S:28-45-53-36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02195119

From Drechslera dematidea Crystalline
Interesting tool for cytological research.