Valrubicin
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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]ethyl] pentanoate
Molecular Identity
Valrubicin
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-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]ethyl] pentanoate
PubChem CID: 454216
Valrubicin is a trifluoroacetamide and an anthracycline.
2D Structure
Properties
C34H36F3NO13
Molecular Formula
723.60
Molecular Weight
g/mol
723.2139
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
215
TPSA
May have limited oral absorption
5
H-Bond Donors
16
H-Bond Acceptors
1350
Complexity
SMILES
Canonical SMILES
SMILES: CCCCC(=O)OCC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)OIsomeric SMILES
SMILES: CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)OSynonyms(20)
Valrubicin56124-62-0ValstarAD-32AD 32ValtaxinValstar Preservative FreeDTXSID9046497ValrubicinaValrubicine2C6NUM6878Adriamycin, trifluoroacetyl-, 14-valerateN-Trifluoroacetyladriamycin-14-valerateDTXCID7026497N-Trifluoroacetyladriamycin 14-valerate
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Valrubicin
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