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Chemical structure of Oritavancin (phosphate)

GC44515

Oritavancin (phosphate)

Also known as (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;phosphoric acid

Oritavancin (phosphate) (LY333328 diphosphate) is an orally active glycopeptide antibiotic with activity against gram-positive organisms

ChemicalCAS192564-14-0MW1989.1FormulaC86H97Cl3N10O26•2H3PO4
CAS number
192564-14-0
Molecular weight
1989.1
Formula
C86H97Cl3N10O26•2H3PO4
Solubility
50 mg/mL in DMSO ( Need ultrasonic); 50 mg/mL in Water(Need ultrasonic)·
InChIKey
PWTROOMOPLCZHB-BHYQHFGMSA-N
Catalogue number
GC44515
Brand
GLPBIO
Computed properties PubChem CID 53297457 · TPSA 717 Ų · H-bond donors 26 · H-bond acceptors 37
TPSA
717 Ų
H-bond donors
26
H-bond acceptors
37
Rotatable bonds
19
Heavy atoms
135

SMILES C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O.OP(=O)(O)O.OP(=O)(O)O

Computed descriptors from PubChem (CID 53297457), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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