Basic information
- CAS
66892-20-4- Standard SMILES
COC(CNc1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(O/C=C\C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N1)O4)OC- InChIKey
QVEUXUSQTRYLRU-OFULPGTPSA-N- Molecular formula
- C42H55N3O13S
- Average molar mass
- 842 g/mol
- Monoisotopic mass
- 841.34555999
Names & identifiers
- Preferred name
- Ansamycin R-219
- IUPAC
- [(9Z,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Names & synonyms
ANSAMYCIN R-219NSC30171666892-20-4NSC-301716
Database identifiers
- CAS
66892-20-4- PubChem CID
- 5477243
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 253 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 8
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,580
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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