Berubicin
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular Identity
Berubicin
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID: 9874592
2D Structure
Properties
C34H35NO11
Molecular Formula
633.60
Molecular Weight
g/mol
633.2210
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
195
TPSA
May have limited oral absorption
5
H-Bond Donors
12
H-Bond Acceptors
1130
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6Isomeric SMILES
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6Synonyms(20)
Berubicin677017-23-1WP 769Berubicin [INN]UNII-6QPN83HK2M6QPN83HK2MberubicinaberubicineBERUBICIN [WHO-DD]DTXSID70217986(8S,10S)-10-((3-AMINO-4-O-BENZYL-2,3,6-TRIDEOXY-A-L-LYXO-HEXOPYRANOSYL)OXY)-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-4-O-(PHENYLMETHYL)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, (8S,10S)-berubicinumRefChem:119102DTXCID20140477
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Berubicin
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