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

• ChemBase ID: 223863
• Molecular Formular: C31H38O11
• Molecular Mass: 586.62682
• Monoisotopic Mass: 586.24141204
• SMILES: [C@]12(C([C@]3([C@@H](C[C@@H]2O)OC3)OC(=O)C)[C@@H]([C@]2(C(C(=C([C@H](C2)O)C)[C@H](C1=O)OC(=O)C)(C)C)O)OC(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
• InChI: InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,26-,29+,30-,31+/m0/s1
• InChIKey: OVMSOCFBDVBLFW-IAGPSASASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279773
• PubChem CID: 2733529

CALCULATED PROPERTIES

• Acid pKa: 9.661471
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.042699
• LogD (pH = 7.4): 1.0403587
• Log P: 1.0427289
• Molar Refractivity: 145.3486 cm^3
• Polarizability: 58.259655 Å^3
• Polar Surface Area: 165.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds