Completing data — usually done within a minute
Basic information
- CAS
2042-58-2- Standard SMILES
C[C@]12[C@H](O)CC3C(CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]13O[C@@H]3C[C@@H]2c1ccc(=O)oc1- InChIKey
DUDKFSOZKFNNCE-QNPVQMSWSA-N- Molecular formula
- C24H32O5
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.22497412
Names & identifiers
- Preferred name
- 3,12-Dihydroxy-14,15-epoxybufa-20,22-dienolide
- IUPAC
- 5-[(2S,4R,6R,7S,8R,11S,14S,16R)-8,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Names & synonyms
DTXSID009425923,12-Dihydroxy-14,15-epoxybufa-20,22-dienolide(8xi,9xi)-3beta,12beta-Dihydroxy-5beta,15beta-14,15-epoxybufa-20,22-dienolide
Database identifiers
- CAS
2042-58-2- PubChem CID
- 16273
- DTXSID
DTXSID00942592
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 818
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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