(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: 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

NAMES AND DATABASE IDS

Names

• 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[7.5.1.0^1,^6.0^7,^1^3.0^1^0,^1^4]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

Database IDs

• 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

CALCULATED PROPERTIES

• Acid pKa: 11.223244
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): 0.10185129
• LogD (pH = 7.4): 0.10178702
• Log P: 0.101852104
• Molar Refractivity: 119.0629 cm^3
• Polarizability: 48.40302 Å^3
• Polar Surface Area: 172.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VM4025000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• Risk Statements: R:21/22-50/53
• Safety Statements: S:60-61-36/37

DETAILS

MP Biomedicals - 02153770

From Ryania speciosa vahl
Inhibits calcium release from the sarcoplasmic reticulum.