(1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 3-methylbutanoate

• ChemBase ID: 305842
• Molecular Formular: C28H42O7
• Molecular Mass: 490.62888
• Monoisotopic Mass: 490.29305368
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)[C@@H]([C@H]([C@]1([C@@]3(CC[C@@H]1C(=O)C)O)C)OC(=O)CC(C)C)OC(=O)C)O
• Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@@H](CC=C3[C@]2(C)CC[C@@H](C3)O)[C@@]2([C@@]([C@@H]1OC(=O)CC(C)C)(C)[C@H](CC2)C(=O)C)O
• InChI: InChI=1S/C28H42O7/c1-15(2)13-22(32)35-25-24(34-17(4)30)23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(25,28)6/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1
• InChIKey: VZYFPJYRFFDDKS-GJULNNQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl 3-methylbutanoate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl 3-methylbutanoate
• Synonyms: Drevogenin A

Database IDs

• CAS Number: 10163-83-4

CALCULATED PROPERTIES

• Acid pKa: 14.057836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5866258
• LogD (pH = 7.4): 2.5866258
• Log P: 2.5866258
• Molar Refractivity: 130.0873 cm^3
• Polarizability: 52.023415 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder