(3S,4S,6S,6aR,10S,12R,15R,15aR,15bR)-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: 304022
• Molecular Formular: C30H37NO6
• Molecular Mass: 507.61788
• Monoisotopic Mass: 507.26208791
• SMILES: c1ccccc1C[C@@H]1NC(=O)[C@]23[C@H]1[C@@H](C(=C)[C@H]([C@@H]2C=CC[C@@H](C(=O)[C@](C=C[C@H]3OC(=O)C)(C)O)C)O)C
• Canonical SMILES: CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@H](CC=C[C@@H]2[C@]31C(=O)N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)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)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1
• InChIKey: SDZRWUKZFQQKKV-JHADDHBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,6S,6aR,10S,12R,15R,15aR,15bR)-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; Cytochalasin D

Database IDs

• CAS Number: 22144-77-0

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

• Apperance: Powder