HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program：[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.9
  1. Home
  2. /Compound

6-oxo-6-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]hexanoic acid

HCID 333663
New noteNew reactionRequest quotesPrint preview
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
80787-29-7
Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1
InChIKey
WWEOUUXDYBGPLE-QLWLHGAPSA-N
Molecular formula
C35H36F3NO15
Average molar mass
767.7 g/mol
Monoisotopic mass
767.20370393

Names & identifiers

Preferred name
6-oxo-6-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]hexanoic acid
IUPAC
6-oxo-6-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]hexanoic acid

Names & synonyms

6-oxo-6-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]hexanoic acidCHEMBL20682NSC-336379Hexanedioic acid,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]ethyl] ester, (2S-cis)-

Database identifiers

CAS
80787-29-7
PubChem CID
333663
ChEMBL
CHEMBL20682

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
253 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
18
Rotatable bonds
13
Heavy atoms
54
Formal charge
0
Complexity
1,460

Suppliers

Loading…

Open inquiries

Loading…

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes