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15662-33-6 molecular structure
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(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl 1H-pyrrole-2-carboxylate

ChemBase ID: 103984
Molecular Formular: C25H35NO9
Molecular Mass: 493.5467
Monoisotopic Mass: 493.23118171
SMILES and InChIs

SMILES:
CC(C)[C@]1([C@H]([C@]2([C@@]3(C)C[C@]4([C@@]1(C)[C@@]2([C@]1([C@@H]([C@@H](C)CC[C@]31O)O)O4)O)O)O)OC(=O)c1ccc[nH]1)O
Canonical SMILES:
C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)[C@@H]([C@]4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O
InChI:
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChIKey:
JJSYXNQGLHBRRK-SFEDZAPPSA-N

Cite this record

CBID:103984 http://www.chembase.cn/molecule-103984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl 1H-pyrrole-2-carboxylate
(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0?,?.0?,??.0??,??]pentadecan-12-yl 1H-pyrrole-2-carboxylate
IUPAC Traditional name
ryanodine
Synonyms
Ryanadol
3-(1H-pyrrole-2-carboxylate
RYANODINE
CAS Number
15662-33-6
EC Number
239-732-2
PubChem SID
162091547
PubChem CID
5114
11317883
CHEBI ID
8925
CHEMBL
612231
Chemspider ID
16736002
KEGG ID
C08705
MeSH Name
Ryanodine
Wikipedia Title
Ryanodine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153770 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.223244  H Acceptors
H Donor LogD (pH = 5.5) 0.10185129 
LogD (pH = 7.4) 0.10178702  Log P 0.101852104 
Molar Refractivity 119.0629 cm3 Polarizability 48.40302 Å3
Polar Surface Area 172.7 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
VM4025000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:21/22-50/53 expand Show data source
Safety Statements
S:60-61-36/37 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 02153770 external link
From Ryania speciosa vahl
Inhibits calcium release from the sarcoplasmic reticulum.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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