4,6,7,8a,8b,9a-Hexahydroxy-6a,9-dimethyl-7-(propan-2-yl)decahydro-4H-spiro(6,9-methanobenzo(1,2)pentaleno(1,6-bc)furan-3,2'-oxiran)-8-yl 1H-pyrrole-2-carboxylate
Basic information
- CAS
106863-57-4- Standard SMILES
CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@]3(C)C[C@@]4(O)OC5([C@H](O)[C@]6(CC[C@@]53O)CO6)[C@@]2(O)[C@@]41C- InChIKey
BLFWHBSHUQXUKD-YHCUSYILSA-N- Molecular formula
- C25H33NO10
- Average molar mass
- 507.5 g/mol
- Monoisotopic mass
- 507.21044625
Names & identifiers
- Preferred name
- 4,6,7,8a,8b,9a-Hexahydroxy-6a,9-dimethyl-7-(propan-2-yl)decahydro-4H-spiro(6,9-methanobenzo(1,2)pentaleno(1,6-bc)furan-3,2'-oxiran)-8-yl 1H-pyrrole-2-carboxylate
- IUPAC
- [(2R,3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-11-propan-2-ylspiro[15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-3,2'-oxirane]-12-yl] 1H-pyrrole-2-carboxylate
Names & synonyms
DTXSID209101374,6,7,8a,8b,9a-Hexahydroxy-6a,9-dimethyl-7-(propan-2-yl)decahydro-4H-spiro(6,9-methanobenzo(1,2)pentaleno(1,6-bc)furan-3,2'-oxiran)-8-yl 1H-pyrrole-2-carboxylate4,6,7,8a,8b,9a-Hexahydroxy-6a,9-dimethyl-7-(propan-2-yl)decahydro-4H-spiro[6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-3,2'-oxiran]-8-yl 1H-pyrrole-2-carboxylateRefChem:1069467DTXCID901339194BRN 6025274Ryanodol, 9,21-epoxy-, 3-(1H-pyrrole-2-carboxylate)Spiro(1H-3b,8-(epoxyethano)cyclopent(a)inden-5(6H),2'-oxirane)-, 3a,4,7,7a,8,8a-hexahydro-1,2,3a,4,7a,8a-hexahydroxy-2-(1-methylethyl)-3,8-dimethyl-, 1-(1H-pyrrole-2-carboxylate), (1R-(1-alpha,3a-beta,3b-alpha,4-alpha,5-beta,7a-beta,8-alpha,8a-beta))-(2'S,4R,6R,6aS,7S,8R,8aS,8bR,9R,9aS)-4,6,7,8a,8b,9a-Hexahydroxy-6a,9-dimethyl-7-(propan-2-yl)decahydro-4H-spiro[6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-3,2'-oxiran]-8-yl 1H-pyrrole-2-carboxylate
Database identifiers
- CAS
106863-57-4- PubChem CID
- 3065124
- DTXSID
DTXSID20910137
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,090
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Compound notes
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