3-benzyl-6,7a-dihydroxy-4-methyl-7-[4-methyl-7-(5-oxooxolan-2-yl)hept-1-en-1-yl]-5-methylidene-octahydro-1H-isoindol-1-one

• ChemBase ID: 140101
• Molecular Formular: C29H39NO5
• Molecular Mass: 481.62366
• Monoisotopic Mass: 481.28282335
• SMILES: CC1C2C(NC(=O)C2(C(C(C1=C)O)/C=C/CC(C)CCCC1CCC(=O)O1)O)Cc1ccccc1
• Canonical SMILES: CC(C/C=C/C1C(O)C(=C)C(C2C1(O)C(=O)NC2Cc1ccccc1)C)CCCC1CCC(=O)O1
• InChI: InChI=1S/C29H39NO5/c1-18(9-7-13-22-15-16-25(31)35-22)10-8-14-23-27(32)20(3)19(2)26-24(30-28(33)29(23,26)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,32,34H,3,7,9-10,13,15-17H2,1-2H3,(H,30,33)
• InChIKey: VJQJWFGRYRQFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6,7a-dihydroxy-4-methyl-7-[4-methyl-7-(5-oxooxolan-2-yl)hept-1-en-1-yl]-5-methylidene-octahydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-benzyl-6,7a-dihydroxy-4-methyl-7-[4-methyl-7-(5-oxooxolan-2-yl)hept-1-en-1-yl]-5-methylidene-hexahydroisoindol-1-one
• Synonyms: Dihydrocytochalasin B γ-lactone; 二氢细胞松弛素 B γ-内酯

Database IDs

• CAS Number: 14110-71-5
• MDL Number: MFCD00010538
• PubChem SID: 162234345
• PubChem CID: 6257035

CALCULATED PROPERTIES

• Acid pKa: 12.189958
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6952925
• LogD (pH = 7.4): 3.6952856
• Log P: 3.6952925
• Molar Refractivity: 135.4777 cm^3
• Polarizability: 53.228237 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C29H39NO5