(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1S,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Completing data — refresh the page later to see the latest
Basic information
- CAS
94705-97-2- Standard SMILES
C=C1C[C@@H](O)CC(C)(C)[C@@]1(O)CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C- InChIKey
WOJYJHBMWRNRJG-ITGJSFTBSA-N- Molecular formula
- C40H56O4
- Average molar mass
- 600.9 g/mol
- Monoisotopic mass
- 600.41786026
Overview
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1S,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one has been reported in Micromonas pusilla, Bathycoccus prasinos, and other organisms with data available.
Names & identifiers
- Preferred name
- (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1S,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
- IUPAC
- (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1S,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
- English name
- PILOCARPINE(RG)
- Molecular formula
- C40H56O4
- Molecular weight
- 600.87
Names & synonyms
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1S,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-oneIWJorb3178069SCHEMBL29506949TN11663PRASINOXANTHIN (In Solution)β,ε-Caroten-8(5H)-one, 5,18-didehydro-6,7-dihydro-3,3',6-trihydroxy-, (3S,3'R,6S,6'R)-
Database identifiers
- CAS
94705-97-2- PubChem CID
- 6442995
- Nikkaji
- J1.464.538A
Properties
Computed structural propertiesFilling in
- XLogP
- 9.3
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,330
Physicochemical properties
- Boiling point
- 746.3 · 746.3±60.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- pka
- 13.78 · 13.78±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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