(1S,2S,4S,6R,7S,9R,13R,14S,16S,17R)-14-(acetyloxy)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl acetate

• ChemBase ID: 305019
• Molecular Formular: C25H34O9
• Molecular Mass: 478.53206
• Monoisotopic Mass: 478.22028267
• SMILES: [C@@H]1(C[C@H]([C@H]2[C@](C1=O)([C@@H]1[C@]3([C@@H](C2)OC(=O)C[C@H]3[C@@](C(=O)[C@H]1OC(=O)C)(OC(=O)C)C)C)C)C)OC
• Canonical SMILES: CO[C@H]1C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](OC(=O)C)C(=O)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)OC(=O)C
• InChI: InChI=1S/C25H34O9/c1-11-8-15(31-7)21(29)23(4)14(11)9-17-24(5)16(10-18(28)33-17)25(6,34-13(3)27)22(30)19(20(23)24)32-12(2)26/h11,14-17,19-20H,8-10H2,1-7H3/t11-,14+,15+,16-,17-,19+,20-,23+,24-,25+/m1/s1
• InChIKey: HQOYEIPPLAIVCR-LZYKNCNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,6R,7S,9R,13R,14S,16S,17R)-14-(acetyloxy)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadecan-16-yl acetate
• IUPAC Traditional name: (1S,2S,4S,6R,7S,9R,13R,14S,16S,17R)-14-(acetyloxy)-4-methoxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadecan-16-yl acetate
• Synonyms: NPD-N; BBP01390

CALCULATED PROPERTIES

• Acid pKa: 14.904796
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0527825
• LogD (pH = 7.4): 2.0527825
• Log P: 2.0527825
• Molar Refractivity: 116.3618 cm^3
• Polarizability: 47.15569 Å^3
• Polar Surface Area: 122.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder