Ryanodol, 18-hydroxy-, 3-(1H-pyrrole-2-carboxylate)

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Basic information

CAS: 106821-56-1
Standard SMILES: C[C@H]1CC[C@@]2(O)C3(O[C@]4(O)C[C@@]2(C)[C@]2(O)[C@H](OC(=O)c5ccc[nH]5)[C@](O)([C@@H](C)CO)[C@@]4(C)[C@]32O)[C@@H]1O
InChIKey: KIFLYJJBQSTPLB-FDNDMGBNSA-N
Molecular formula: C25H35NO10
Average molar mass: 509.5 g/mol
Monoisotopic mass: 509.22609631

Names & identifiers

Preferred name: Ryanodol, 18-hydroxy-, 3-(1H-pyrrole-2-carboxylate)
IUPAC: [(2R,3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

Names & synonyms

BRN 602525318-Hydroxyryanodol 3-(1H-pyrrole-2-carboxylate)Ryanodol, 18-hydroxy-, 3-(1H-pyrrole-2-carboxylate)106821-56-1RefChem:37937718-Hydroxyryanodine

Database identifiers

CAS: 106821-56-1
PubChem CID: 176038
ChEMBL: CHEMBL2273037

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 193 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 36
Formal charge: 0
Complexity: 1,030

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Compound notes

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