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1245636-01-4 molecular structure
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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

ChemBase ID: 306102
Molecular Formular: C26H44O8
Molecular Mass: 484.62276
Monoisotopic Mass: 484.30361837
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

Cite this record

CBID:306102 http://www.chembase.cn/molecule-306102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
ent-Labda-8(17),13Z-diene- 15,16,19-triol 19-O-glucoside
CAS Number
1245636-01-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02826
Data Source Data ID Price
BioBioPha
BBP02826 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.21029  H Acceptors
H Donor LogD (pH = 5.5) 0.82693243 
LogD (pH = 7.4) 0.82692575  Log P 0.8269325 
Molar Refractivity 128.0165 cm3 Polarizability 51.10336 Å3
Polar Surface Area 139.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

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