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256520-90-8 molecular structure
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(6R)-6-[(1S)-1-[(1S,2R,3S,5R,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

ChemBase ID: 157560
Molecular Formular: C40H62O14
Molecular Mass: 766.91188
Monoisotopic Mass: 766.41395666
SMILES and InChIs

SMILES:
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1([C@H](C[C@@H](C2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)C)C)C
Canonical SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3C[C@H](O)[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5CC[C@@H]4[C@@H]([C@H]4CC(=C(C(=O)O4)C)C)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C40H62O14/c1-17-12-26(52-36(49)18(17)2)19(3)23-8-9-24-22-7-6-20-13-21(14-29(42)40(20,5)25(22)10-11-39(23,24)4)51-38-35(48)33(46)31(44)28(54-38)16-50-37-34(47)32(45)30(43)27(15-41)53-37/h6,19,21-35,37-38,41-48H,7-16H2,1-5H3/t19-,21+,22-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1
InChIKey:
ZBLWKSUMHLVXAM-KFJRISAASA-N

Cite this record

CBID:157560 http://www.chembase.cn/molecule-157560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R)-6-[(1S)-1-[(1S,2R,3S,5R,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one
IUPAC Traditional name
(6R)-6-[(1S)-1-[(1S,2R,3S,5R,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one
Synonyms
(1α,3β,22R)-3-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-1,22-dihydroxy-ergosta-5,24-dien-26-oic acid δ-lactone
Withanoside V
CAS Number
256520-90-8
MDL Number
MFCD09264638
PubChem SID
162251697
PubChem CID
10700345

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
66042 external link Add to cart Please log in.
Data Source Data ID
PubChem 10700345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.909569  H Acceptors 13 
H Donor LogD (pH = 5.5) 0.8861265 
LogD (pH = 7.4) 0.8861133  Log P 0.8861267 
Molar Refractivity 191.8645 cm3 Polarizability 77.50445 Å3
Polar Surface Area 225.06 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C40H62O14 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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