chempirical

Oritavancin

C86H97Cl3N10O26CAS 171099-57-31793.12 g/mol

Open in Covalent MOL file
NHONHONHH2NOONHONHOHNOHNOOHOHOHOHONH2HOOClOOOHOHOHOOHNClHOOOClHO
AcetalAlcoholAryl halideCarboxylic acidEtherPhenolPrimary amineSecondary amine

Properties

Molecular formula
C86H97Cl3N10O26
Molar mass
1793.12 g/mol
Exact mass
1790.5641 Da
logP
10.59Crippen estimate
Polar surface area
582.9 Ų
H-bond donors / acceptors
21 / 28
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
171099-57-3
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
InChIKey
VHFGEBVPHAGQPI-LXKZPTCJSA-N
InChI
InChI=1S/C86H97Cl3N10O26/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/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)/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)-
  • LY 333328
  • Orbactiv

Work with Oritavancin

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

LY 333328 diphosphate192564-14-096 % similar Vancocin hydrochloride1404-93-985 % similar Desvancosaminyl vancomycin101485-50-145 % similar Dalbavancin171500-79-143 % similar

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

Elsewhere

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