[4,5-diacetyloxy-6-[[C-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]sulfanyl-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbonimidoyl]amino]oxan-3-yl] acetate
Basic information
- CAS
57742-00-4- Standard SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(N=C(NC1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O)SN(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)CC2- InChIKey
IQLRGRUSAKYYQG-UHFFFAOYSA-N- Molecular formula
- C48H52N4O15S2
- Average molar mass
- 989.1 g/mol
- Monoisotopic mass
- 988.28705931
Names & identifiers
- Preferred name
- [4,5-diacetyloxy-6-[[C-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]sulfanyl-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbonimidoyl]amino]oxan-3-yl] acetate
- IUPAC
- [4,5-diacetyloxy-6-[[C-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]sulfanyl-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbonimidoyl]amino]oxan-3-yl] acetate
Names & synonyms
57742-00-4NSC234213[4,5-diacetyloxy-6-[[C-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]sulfanyl-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbonimidoyl]amino]oxan-3-yl] acetateDTXSID40310913NSC-2342132,3,4-Tri-O-acetyl-N-[(Z)-({1,2-bis[(benzyloxy)carbonyl]hydrazin-1-yl}sulfanyl){[1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]imino}methyl]pentopyranosylamine
Database identifiers
- CAS
57742-00-4- PubChem CID
- 314727
- DTXSID
DTXSID40310913
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 276 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 21
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,950
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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