Basic information
- CAS
97457-26-6- Standard SMILES
CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]5(C(=O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C- InChIKey
LMLOQSQZHLCDQN-ZKCRVDDQSA-N- Molecular formula
- C25H33NO9
- Average molar mass
- 491.5 g/mol
- Monoisotopic mass
- 491.21553163
Names & identifiers
- Preferred name
- Ryanodol, 10-deoxy-10-oxo-, 3-(1H-pyrrole-2-carboxylate)
- IUPAC
- [(1R,3S,6S,7R,9R,10S,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-2-oxo-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Names & synonyms
BRN 602463510-Deoxy-10-oxoryanodol 3-(1H-pyrrole-2-carboxylate)97457-26-6Ryanodol, 10-deoxy-10-oxo-, 3-(1H-pyrrole-2-carboxylate)RefChem:379376DTXSID70913911(3S,4aR,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-6,7,8a,8b,9a-Pentahydroxy-3,6a,9-trimethyl-4-oxo-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate6,7,8a,8b,9a-Pentahydroxy-3,6a,9-trimethyl-4-oxo-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate
Database identifiers
- CAS
97457-26-6- PubChem CID
- 175704
- DTXSID
DTXSID70913911
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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