(2R,3R,4S,5S,6R)-2-{[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305006
• Molecular Formular: C34H54O8
• Molecular Mass: 590.78776
• Monoisotopic Mass: 590.38186869
• SMILES: C1[C@@H](C[C@@]23[C@](C1)([C@@H]1[C@](C=C2)([C@H]2[C@](CC1)([C@H](CC2)[C@H](C)/C=C/[C@@H](C(C)C)C)C)OO3)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@]4(C2)OO[C@@]2([C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C4)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+/t20-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-/m0/s1
• InChIKey: CKJZKFPVVUQBMB-AGBBTXFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^1,^9.0^2,^6.0^1^0,^1^5]nonadec-18-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^1,^9.0^2,^6.0^1^0,^1^5]nonadec-18-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Ergosterol peroxide 3-O-beta-D-glucopyranoside; Ergosterol peroxide glucoside

Database IDs

• CAS Number: 140447-22-9

CALCULATED PROPERTIES

• Acid pKa: 12.210574
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 4.577103
• LogD (pH = 7.4): 4.5770965
• Log P: 4.577103
• Molar Refractivity: 159.2374 cm^3
• Polarizability: 63.76939 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder