Basic information
- CAS
66419-07-6- Standard SMILES
C[C@H]1O[C@H]2O[C@@H]3C[C@H]4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3OC2(O)C2(N=CCS2)C1O- InChIKey
OJDKVUZIXKHTDF-RBJXCWCOSA-N- Molecular formula
- C31H43NO8S
- Average molar mass
- 589.7 g/mol
- Monoisotopic mass
- 589.2709385
Names & identifiers
- Preferred name
- Labriformine
- IUPAC
- 3-[(1R,3R,5S,7R,12R,14S,18R,19R,22S)-8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl]-2H-furan-5-one
- English name
- Labriformin
- Molecular formula
- C31H39NO10S
- Molecular weight
- 617.71
Names & synonyms
RefChem:1088315LabriformineCard-20(22)-enolide, 2,3-((6,10-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro(4.5)dec-3-ene-6,7-diyl)bis(oxy))-14-hydroxy-, (2-alpha(7S,9R),3-beta,5-alpha)-NSC 648338Labriformin2α,3β-[[(7S,9R)-6,10-Dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-ene-6,7-diyl]bis(oxy)]-14-hydroxy-5α-card-20(22)-enolideCard-20(22)-enolide, 7,8-epoxy-11,14-dihydroxy-2,3-[[(6S,7S,9R)-6-hydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-ene-6,7-diyl]bis(oxy)]-12-oxo-, (2α,3β,5α,7β,11α)-
Database identifiers
- CAS
66419-07-6- PubChem CID
- 47925
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 1
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Density
- 1.808 · 1.808±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.008 · 12.008±0.70(predicted)
Chemistry & industry
Applications
DescriptionLabriformine is a nitrogen-containing cardenolide of low polarity, predominated in the latices.
Suppliers3 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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