(1R,3R,6R,10S,11R,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: 223586
• Molecular Formular: C20H24O11
• Molecular Mass: 440.39796
• Monoisotopic Mass: 440.13186159
• SMILES: [C@]123[C@]4(C5([C@H](O3)OC(=O)[C@@H]5O)C(C([C@H]4OC2=O)O)C(C)(C)C)C([C@H]2[C@@]1([C@@H](C(=O)O2)C)O)O
• Canonical SMILES: O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2O)[C@H](OC3=O)C(C(C24[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-CMGPPGGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,6R,10S,11R,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: (1R,3R,6R,10S,11R,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

Database IDs

• PubChem SID: 164279496
• PubChem CID: 49652340

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 169.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds