5-Methyl-1-[3-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propyl]pyrimidine-2,4-dione
Basic information
- CAS
81644-56-6- Standard SMILES
Cc1cn(CCCSCC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC2C(O)C3O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)c(=O)[nH]c1=O- InChIKey
GMDYMRMPCHNZHC-UHFFFAOYSA-N- Molecular formula
- C50H80N2O36S
- Average molar mass
- 1,317.2 g/mol
- Monoisotopic mass
- 1,316.421148
Names & identifiers
- Preferred name
- 5-Methyl-1-[3-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propyl]pyrimidine-2,4-dione
- IUPAC
- 5-methyl-1-[3-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propyl]pyrimidine-2,4-dione
Names & synonyms
NSC35968081644-56-6DTXSID40331067NSC-3596805-Methyl-1-[3-({[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontan-5-yl]methyl}sulfanyl)propyl]pyrimidine-2,4(1H,3H)-dione
Database identifiers
- CAS
81644-56-6- PubChem CID
- 434875
- DTXSID
DTXSID40331067
Properties
Computed structural properties
- XLogP
- -14
- Topological polar surface area
- 609 Ų
- Hydrogen bond donors
- 21
- Hydrogen bond acceptors
- 37
- Rotatable bonds
- 12
- Heavy atoms
- 89
- Formal charge
- 0
- Complexity
- 2,330
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Compound notes
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