3-Acetyl-10-(benzyloxy)-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-naphthacenyl 3-amino-2,3,6-trideoxyhexopyranoside

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Basic information

CAS: 67903-59-7
Standard SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O
InChIKey: SRILNPQAKDAONQ-PLCAQZSNSA-N
Molecular formula: C33H33NO10
Average molar mass: 603.6 g/mol
Monoisotopic mass: 603.21044625

Names & identifiers

Preferred name: 3-Acetyl-10-(benzyloxy)-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-naphthacenyl 3-amino-2,3,6-trideoxyhexopyranoside
IUPAC: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-phenylmethoxy-8,10-dihydro-7H-tetracene-5,12-dione

Names & synonyms

67903-59-73-Acetyl-10-(benzyloxy)-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-naphthacenyl 3-amino-2,3,6-trideoxyhexopyranosideNSC286628NSC 286628DTXSID20218125(1S,3S)-3-Acetyl-10-(benzyloxy)-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-benzyloxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-(phenylmethoxy)-, hydrochloride, (8S-cis)-

Database identifiers

CAS: 67903-59-7
PubChem CID: 494209
DTXSID: DTXSID20218125
Nikkaji: J1.683.731H

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 186 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 11
Rotatable bonds: 6
Heavy atoms: 44
Formal charge: 0
Complexity: 1,100

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Compound notes

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