Vancomycin Hexapeptide

Basic Information

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CAS Number

115236-65-2

Molecular Formula

C59H62Cl2N8O23

Molecular Weight

1322.07 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Density

1.75

Refractive Index

1.773

SMILES

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CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)N)O)Cl)CO)O)O)(C)N)O

InChI

InChI=1S/C59H62Cl2N8O23/c1-19-51(79)59(2,64)17-38(87-19)91-50-48(78)47(77)36(18-70)90-58(50)92-49-34-12-23-13-35(49)89-33-8-5-22(11-28(33)61)46(76)44-56(84)68-43(57(85)86)26-14-24(71)15-31(73)39(26)25-9-20(3-6-30(25)72)41(54(82)69-44)67-55(83)42(23)66-52(80)29(16-37(62)74)65-53(81)40(63)45(75)21-4-7-32(88-34)27(60)10-21/h3-15,19,29,36,38,40-48,50-51,58,70-73,75-79H,16-18,63-64H2,1-2H3,(H2,62,74)(H,65,81)(H,66,80)(H,67,83)(H,68,84)(H,69,82)(H,85,86)

InChIKey

SSCUQZZTTLVMFJ-UHFFFAOYSA-N

LogP

-0.6853999999999948

Topological Polar Surface Area

515.38 Å²

Hydrogen Bond Donor/Acceptor

21 / 31

Complexity

2690

Synonyms & References

English

Vancomycin hexapeptide
PubChem ID: 189282
Desmethylleucyl Vancomycin
Vancomycin, 49-de[4-methyl-2-(methylamino)-1-oxopentyl]- (9CI)
(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-p
LogP
(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy