Desvancosaminyl Vancomycin|@desvancosaminyl vancomycin|(1R,2R,18R,19R,22R,25R,28R,40R)-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20...

General Information

Structure

Molecular Formula

C₅₉H₆₂Cl₂N₈O₂₂

Molecular Mass

1306.06998

Exact Mass

1304.33557102

Charge

InChI

InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,59+/m1/s1

InChIKey

QCHYVJAUGVHJHX-XSLNMYAPSA-N

Canonic Smiles

OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)NC)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Isomeric Smiles

CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(=O)N)NC1=O)c1ccc(O)c(c1)c1c(O)cc(O)cc1[C@@H](NC5=O)C(=O)O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2

Calculated Properties

JChem

Acid pKa

3.07732

H Acceptors

H Donor

LogD (pH = 5.5)

-4.001631

LogD (pH = 7.4)

-4.051324

Log P

-4.0021377

Molar Refractivity

310.9539

Polarizability

123.71688

Polar Surface Area

486.01

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.6

LOG S

-3.76

Solubility (Water)

2.26e-01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Desvancosaminyl Vancomycin

IUPAC Traditional name

@desvancosaminyl vancomycin

IUPAC name

(1R,2R,18R,19R,22R,25R,28R,40R)-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

46507259160967533

PubChem CID

46937001

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available