Basic information
- CAS
70878-56-7- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3O[C@H]1C[C@H](NCc2ccccc2)[C@H](O)[C@H](C)O1- InChIKey
XMCYNHRPENWNFK-BGBUPYQXSA-N- Molecular formula
- C34H35NO11
- Average molar mass
- 633.6 g/mol
- Monoisotopic mass
- 633.22101093
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- N-Benzyladriamycin
- IUPAC
- (9S)-7-[(2R,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
70878-56-7AD-288RefChem:162955N-Benzyladriamycin(9S)-7-[(2R,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dioneSCHEMBL29648502DTXSID909911555,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (8S-cis)-(3S)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(benzylamino)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(benzylamino)-2,3,6-trideoxyhexopyranoside
Database identifiers
- CAS
70878-56-7- PubChem CID
- 73553
- DTXSID
DTXSID90991155
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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