Basic information
- CAS
99529-31-4- Standard SMILES
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1- InChIKey
VMHUDYKDOMRJOK-QUYWEVSVSA-N- Molecular formula
- C86H172O6
- Average molar mass
- 1,302.3 g/mol
- Monoisotopic mass
- 1,301.3153932
Overview
isolated from the deep-sea archaeon Methanococcus jannaschii
Names & identifiers
- Preferred name
- Caldarchaeol
- IUPAC
- [(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58S,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
Names & synonyms
CaldarchaeolR9Z2TK9HCG99529-31-4DTXSID705516302,2',3,3'-dibiphytanyl-diglycerolRefChem:917896DTXCID40941625(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-Hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontane-2,38-dimethanol1,4,37,40-Tetraoxacyclodoheptacontane-2,38-dimethanol, 7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-, (2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58S,62S,66R,70R)-caldarcheaolUNII-R9Z2TK9HCGLMGL02050002
Show more names
[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58S,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanolQ2689752
Database identifiers
- CAS
99529-31-4- PubChem CID
Properties
Computed structural properties
- XLogP
- 34
- Topological polar surface area
- 77.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 92
- Formal charge
- 0
- Complexity
- 1,410
Experimental & physicochemical properties
LipidsLipids -> Glycerolipids [GL] -> Diradylglycerols [GL02] -> Di-glycerol tetraethers [GL0205]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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