[(1S,2S,5S,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate

• ChemBase ID: 304047
• Molecular Formular: C22H30O8
• Molecular Mass: 422.4688
• Monoisotopic Mass: 422.19406792
• SMILES: C1C[C@@]([C@@H]2[C@@]3([C@@H]1O)[C@H]1[C@]4([C@@]([C@H]2O)(O)OC3)C(=O)C(=C)[C@H](CC1)[C@H]4O)(C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]1(C)CC[C@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O
• InChI: InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18-,19-,20+,21-,22-/m0/s1
• InChIKey: WXIZMFKMNALSKU-GWUMUZJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2S,5S,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadecan-12-yl]methyl acetate
• IUPAC Traditional name: [(1S,2S,5S,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadecan-12-yl]methyl acetate
• Synonyms: Xerophilusin G

Database IDs

• CAS Number: 304642-94-2

CALCULATED PROPERTIES

• Acid pKa: 10.513162
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.29904175
• LogD (pH = 7.4): -0.29937175
• Log P: -0.29903755
• Molar Refractivity: 102.8035 cm^3
• Polarizability: 41.52294 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5