(1S,4S,7R,9S,10S,11R,12R,15S)-4,12,15-tris(acetyloxy)-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

• ChemBase ID: 224209
• Molecular Formular: C33H42O12
• Molecular Mass: 630.67938
• Monoisotopic Mass: 630.26762678
• SMILES: [C@]12(C([C@]3([C@@H](C[C@@H]2O)OC3)OC(=O)C)C([C@]2(C(C(=C([C@H](C2)OC(=O)C)C)[C@H]([C@@H]1O)OC(=O)C)(C)C)O)OC(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)O)C)O)OC(=O)C
• InChI: InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26?,27-,28?,31+,32-,33+/m0/s1
• InChIKey: WPPPFZJNKLMYBW-IEZONVIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,7R,9S,10S,11R,12R,15S)-4,12,15-tris(acetyloxy)-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• IUPAC Traditional name: (1S,4S,7R,9S,10S,11R,12R,15S)-4,12,15-tris(acetyloxy)-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate

Database IDs

• PubChem SID: 164280119
• PubChem CID: 51052194

CALCULATED PROPERTIES

• Acid pKa: 13.078465
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.71648896
• LogD (pH = 7.4): 0.71648806
• Log P: 0.71648896
• Molar Refractivity: 155.1917 cm^3
• Polarizability: 62.652237 Å^3
• Polar Surface Area: 175.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds