(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl acetate

• ChemBase ID: 305796
• Molecular Formular: C30H40O7
• Molecular Mass: 512.6344
• Monoisotopic Mass: 512.27740362
• SMILES: C1[C@H]([C@@]2([C@H]3[C@]([C@H]1OC(=O)C)([C@@H]1[C@@]([C@@H]([C@@H]3OC2)O)(C2=CC[C@H]([C@@]2(CC1)C)c1cocc1)C)C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C
• InChI: InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1
• InChIKey: WGBLBVXSYGYVPN-VQDQNZKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^2,^1^0.0^5,^9.0^1^5,^1^9]nonadec-8-en-16-yl acetate
• IUPAC Traditional name: (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^2,^1^0.0^5,^9.0^1^5,^1^9]nonadec-8-en-16-yl acetate
• Synonyms: 1,3-Diacetylvilasinin

Database IDs

• CAS Number: 78012-28-9

CALCULATED PROPERTIES

• Acid pKa: 13.677435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.864895
• LogD (pH = 7.4): 2.8648949
• Log P: 2.864895
• Molar Refractivity: 135.307 cm^3
• Polarizability: 53.99196 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder