(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.05,7]pentadec-3-en-13-yl benzoate

• ChemBase ID: 306362
• Molecular Formular: C31H38O7
• Molecular Mass: 522.62922
• Monoisotopic Mass: 522.26175356
• SMILES: C1=C(C(=O)[C@@]2([C@@H]([C@H](C(=C)CC[C@H]3[C@@H]1C3(C)C)OC(=O)C)[C@H]([C@H](C2)C)OC(=O)c1ccccc1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C(=C)CC[C@H]2[C@H](C2(C)C)C=C(C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)C
• InChI: InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1
• InChIKey: JPYYWXPAHJBKJX-VWSFRBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3E,5R,7S,11R,12R,13S,14S)-1,11-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.0^5,^7]pentadec-3-en-13-yl benzoate
• IUPAC Traditional name: (1R,3E,5R,7S,11R,12R,13S,14S)-1,11-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.0^5,^7]pentadec-3-en-13-yl benzoate
• Synonyms: Euphorbia factor L3

Database IDs

• CAS Number: 218916-52-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.709694
• LogD (pH = 7.4): 5.709694
• Log P: 5.709694
• Molar Refractivity: 141.4675 cm^3
• Polarizability: 56.052216 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder