Basic information
- CAS
93195-33-6- Standard SMILES
CC/C=C/C/C=C(/C)[C@H](O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O- InChIKey
XWTHWSMCSBXZRJ-ZCMQOGSASA-N- Molecular formula
- C31H43NO7
- Average molar mass
- 541.7 g/mol
Overview
See also: Corallopyronin B (annotation moved to).
Names & identifiers
- Preferred name
- CID 136795445
- IUPAC
- methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
- English name
- [5-[4-Hydroxy-3-(8-hydroxy-2,5,9-trimethyl-1-oxo-2,4,9,12-pentadecatetrenyl)-2-oxo-2H-pyran-6-yl]-1-hexenyl]carbamic acid methyl ester
- Molecular formula
- C31H43NO7
- Molecular weight
- 541.68
Names & synonyms
CHEMBL3633585Corallopyronin B[5-[4-Hydroxy-3-(8-hydroxy-2,5,9-trimethyl-1-oxo-2,4,9,12-pentadecatetrenyl)-2-oxo-2H-pyran-6-yl]-1-hexenyl]carbamic acid methyl esterCarbamic acid, N-[(1E,5R)-5-[4-hydroxy-3-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethyl-1-oxo-2,4,9,12-pentadecatetraen-1-yl]-2-oxo-2H-pyran-6-yl]-1-hexen-1-yl]-, methyl ester
Database identifiers
- CAS
93195-33-6- ChEMBL
CHEMBL3633585- Nikkaji
- J42.242H
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 16
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,090
Physicochemical properties
- Boiling point
- 700.851 · 700.851±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.13 · 1.130±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.142 · 5.142±0.50(predicted)
Chemistry & industry
Suppliers1 total
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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