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140447-22-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:305006 http://www.chembase.cn/molecule-305006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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[13.2.2.01,9.02,6.010,15]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[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
Ergosterol peroxide 3-O-beta-D-glucopyranoside
Ergosterol peroxide glucoside
CAS Number
140447-22-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01374
Data Source Data ID Price
BioBioPha
BBP01374 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.210574  H Acceptors
H Donor LogD (pH = 5.5) 4.577103 
LogD (pH = 7.4) 4.5770965  Log P 4.577103 
Molar Refractivity 159.2374 cm3 Polarizability 63.76939 Å3
Polar Surface Area 117.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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