(1R,6R,8S,9S,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-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: 156924
• Molecular Formular: C20H24O10
• Molecular Mass: 424.39856
• Monoisotopic Mass: 424.13694697
• SMILES: C1[C@H]2[C@]([C@@H](C(=O)O2)C)([C@@]23[C@]41[C@@H]([C@H]([C@H](C14[C@H](C(=O)OC1O2)O)C(C)(C)C)O)OC3=O)O
• Canonical SMILES: O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)[C@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O
• InChI: InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8+,9+,10+,11-,15?,17-,18?,19-,20-/m1/s1
• InChIKey: LMEHVEUFNRJAAV-YYVUTVALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6R,8S,9S,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-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: (1R,6R,8S,9S,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-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
• Synonyms: Ginkgolide J; 银杏内酯 J

Database IDs

• CAS Number: 107438-79-9
• PubChem SID: 162251061
• PubChem CID: 71312370

CALCULATED PROPERTIES

• Acid pKa: 11.76208
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6601665
• LogD (pH = 7.4): -0.66018516
• Log P: -0.66016626
• Molar Refractivity: 91.459 cm^3
• Polarizability: 38.405952 Å^3
• Polar Surface Area: 148.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C20H24O10