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(2R,3R,4S,5S,6R)-2-{[(1R,4aS,5R,8aS)-5-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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ChemBase ID:
306102
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Molecular Formular:
C26H44O8
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Molecular Mass:
484.62276
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Monoisotopic Mass:
484.30361837
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SMILES and InChIs
SMILES:
C1C[C@]([C@@H]2[C@@](C1)([C@@H](C(=C)CC2)CC/C(=C/CO)/CO)C)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
Canonical SMILES:
OC/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\CO
InChI:
InChI=1S/C26H44O8/c1-16-5-8-20-25(2,15-33-24-23(32)22(31)21(30)19(14-29)34-24)10-4-11-26(20,3)18(16)7-6-17(13-28)9-12-27/h9,18-24,27-32H,1,4-8,10-15H2,2-3H3/b17-9-/t18-,19-,20-,21-,22+,23-,24-,25+,26+/m1/s1
InChIKey:
RHEKLYSVSMYNQX-NNAYNVENSA-N
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Cite this record
CBID:306102 http://www.chembase.cn/molecule-306102.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4S,5S,6R)-2-{[(1R,4aS,5R,8aS)-5-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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IUPAC Traditional name
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(2R,3R,4S,5S,6R)-2-{[(1R,4aS,5R,8aS)-5-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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Synonyms
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ent-Labda-8(17),13Z-diene-
15,16,19-triol 19-O-glucoside
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.21029
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H Acceptors
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8
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H Donor
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6
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LogD (pH = 5.5)
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0.82693243
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LogD (pH = 7.4)
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0.82692575
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Log P
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0.8269325
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Molar Refractivity
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128.0165 cm3
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Polarizability
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51.10336 Å3
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Polar Surface Area
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139.84 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent