(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

• ChemBase ID: 303999
• Molecular Formular: C20H24O11
• Molecular Mass: 440.39796
• Monoisotopic Mass: 440.13186159
• SMILES: C1(=O)O[C@H]2[C@@H]([C@]34[C@]5([C@]2([C@@H]1C)O)O[C@@H]1OC(=O)[C@@H]([C@]31[C@@H]([C@H]([C@@H]4OC5=O)O)C(C)(C)C)O)O
• Canonical SMILES: O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O
• InChI: InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1
• InChIKey: AMOGMTLMADGEOQ-DTDWCABLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^1,^1^1.0^3,^7.0^7,^1^1.0^1^3,^1^7]nonadecane-5,15,18-trione
• IUPAC Traditional name: ginkgolide-C
• Synonyms: Ginkgolide C

Database IDs

• CAS Number: 15291-76-6

CALCULATED PROPERTIES

• Polar Surface Area: 169.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.704632
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.5791627
• LogD (pH = 7.4): -1.5791839
• Log P: -1.5791625
• Molar Refractivity: 92.6665 cm^3
• Polarizability: 39.107513 Å^3

PROPERTIES

Physical Property

• Apperance: Powder