chempirical

LY 333328 diphosphate

C86H100Cl3N10O30PCAS 192564-14-01891.11 g/mol

Open in Covalent MOL file
NHONHONHH2NOONHONHOHNOHNOOHOHOHOHONH2HOOClOOOHOHOHOOHNClHOOOClHOOPHOHOOH
AcetalAlcoholAryl halideCarboxylic acidEtherPhenolPhosphatePrimary amineSecondary amine

Properties

Molecular formula
C86H100Cl3N10O30P
Molar mass
1891.11 g/mol
Exact mass
1888.5410 Da
logP
9.66Crippen estimate
Polar surface area
660.7 Ų
H-bond donors / acceptors
24 / 29
Rotatable bonds
19
Stereocentres
R, R, S, R, R, S, S, R, R, S, R, S, S, R, S, S, R, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
192564-14-0
SMILES
CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.O=P(O)(O)O
InChIKey
NIQCDURSAMXDNX-OTLIHLCASA-N
InChI
InChI=1S/C86H97Cl3N10O26.H3O4P/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114;1-5(2,3)4/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117);(H3,1,2,3,4)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-N3′′-[(4′-chloro[1,1′-biphenyl]-4-yl)methyl]-, (4′′R)-, phosphate (1:2)
  • Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-N3′′-[(4′-chloro[1,1′-biphenyl]-4-yl)methyl]-, (4′′R)-, phosphate (1:2) (salt)
  • Oritavancin diphosphate

Work with LY 333328 diphosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Oritavancin171099-57-396 % similar Vancocin hydrochloride1404-93-981 % similar Desvancosaminyl vancomycin101485-50-144 % similar Dalbavancin171500-79-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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