3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

• ChemBase ID: 103160
• Molecular Formular: C30H37NO6
• Molecular Mass: 507.61788
• Monoisotopic Mass: 507.26208791
• SMILES: CC1CC=CC2C(O)C(=C)C(C)C3C(Cc4ccccc4)NC(=O)C23C(OC(=O)C)C=CC(C)(O)C1=O
• Canonical SMILES: CC(=O)OC1C=CC(C)(O)C(=O)C(CC=CC2C31C(=O)NC(C3C(C)C(=C)C2O)Cc1ccccc1)C
• InChI: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)
• InChIKey: SDZRWUKZFQQKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate
• IUPAC Traditional name: cytochalasin D
• Synonyms: Zygosporin A; 3-Benzyl-3,3-alpha, 4, 5, 6, 6-alpha, 9, 10, 12, 15-Decahydro-6, 12, 15-Trihydroxy-4, 10, 12-Trimethyl-5-Methylene-1H-Cycloundec(d)isoindole-1, 11(2H) Dione, 15-Acetate; CYTOCHALASIN D

Database IDs

• CAS Number: 22144-77-0
• EC Number: 244-804-1
• PubChem SID: 162090849
• PubChem CID: 6433799

CALCULATED PROPERTIES

• Acid pKa: 12.848232
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1152396
• LogD (pH = 7.4): 3.1152387
• Log P: 3.1152403
• Molar Refractivity: 141.5228 cm^3
• Polarizability: 54.907993 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 193-195°C

Safety Information

• Storage Condition: -20°C, Desiccate, Protect from light
• RTECS: GZ4850000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02150771

From Zygosporium mansonii Crystalline