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131747-25-6 molecular structure
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(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy}oxan-3-yl 2-methylbut-2-enoate

ChemBase ID: 129405
Molecular Formular: C50H84O21
Molecular Mass: 1021.18936
Monoisotopic Mass: 1020.55050971
SMILES and InChIs

SMILES:
O=C1CCCCCCCCC[C@H](CCCCC)O[C@H]2[C@@H]([C@@H](O)[C@H](O)[C@@H](C)O2)O[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H]([C@@H](O1)[C@H]3OC(=O)[C@H](CC)C)O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C(=C\C)/C)[C@H](O)[C@H]1O)C)[C@H]([C@@H]([C@H](O2)CO)O)O
Canonical SMILES:
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@H]([C@@H]4O)O)O[C@H](CO)[C@H]([C@@H]3O)O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C\C)/C)OC(=O)[C@H](CC)C
InChI:
InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/t26-,27+,28+,29-,30-,31+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1
InChIKey:
DGRGOOVTCYVEDQ-FQQVSXDLSA-N

Cite this record

CBID:129405 http://www.chembase.cn/molecule-129405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy}oxan-3-yl 2-methylbut-2-enoate
IUPAC Traditional name
(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2S)-2-methylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy}oxan-3-yl 2-methylbut-2-enoate
Synonyms
Jalapin
Scammonium
Scammonin
CAS Number
131747-25-6
PubChem SID
162223699
PubChem CID
6444009
71308269
Wikipedia Title
Scammonin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.041406  H Acceptors 18 
H Donor LogD (pH = 5.5) 5.933876 
LogD (pH = 7.4) 5.933866  Log P 5.933876 
Molar Refractivity 247.0667 cm3 Polarizability 101.47055 Å3
Polar Surface Area 294.35 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Safety Statements
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DETAILS

DETAILS

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