(5R,9R,13S,15S,15aS,16S,18aS,18bS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

• ChemBase ID: 138875
• Molecular Formular: C29H39NO5
• Molecular Mass: 481.62366
• Monoisotopic Mass: 481.28282335
• SMILES: C[C@@H]1CCC[C@H](CCC(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc1ccccc1)C)O)O
• Canonical SMILES: O[C@@H]1CCC[C@@H](C)C/C=C/[C@@H]2[C@]3(OC(=O)CC1)C(=O)N[C@H]([C@@H]3[C@@H](C(=C)[C@H]2O)C)Cc1ccccc1
• InChI: InChI=1S/C29H39NO5/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/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
• InChIKey: WIULKAASLBZREV-BKRFDJOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,9R,13S,15S,15aS,16S,18aS,18bS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,3H,4H,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: (5R,9R,13S,15S,15aS,16S,18aS,18bS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-3H,4H,5H,6H,7H,8H,9H,10H,13H,15H,15aH,16H,17H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione
• Synonyms: Dihydrocytochalasin B; 二氢细胞松弛素 B

Database IDs

• CAS Number: 39156-67-7
• MDL Number: MFCD12910542
• PubChem SID: 162233126
• PubChem CID: 6438347

CALCULATED PROPERTIES

• Acid pKa: 13.135505
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6952925
• LogD (pH = 7.4): 3.6952918
• Log P: 3.6952925
• Molar Refractivity: 135.4777 cm^3
• Polarizability: 53.228237 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C29H39NO5