Monodechlorovancomycin 2
AlkaPlorer ID: AK054300
Synonym: None
IUPAC Name: (1S,2R,18R,19R,22S,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37-pentahydroxy-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid
Structure
SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C4=CC(O)=CC(O)=C4C4=CC3=CC=C4O)[C@H](O)C3=CC=C(C=C3)OC3=CC2=CC(=C3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)OC2=CC=C(C=C2Cl)[C@H]1O
InChI: InChI=1S/C66H76ClN9O24/c1-24(2)14-35(70-5)58(87)75-50-52(83)28-9-13-39(34(67)16-28)97-41-18-29-17-40(55(41)100-65-56(54(85)53(84)42(23-77)98-65)99-44-22-66(4,69)57(86)25(3)95-44)96-31-10-6-26(7-11-31)51(82)49-63(92)74-48(64(93)94)33-19-30(78)20-38(80)45(33)32-15-27(8-12-37(32)79)46(60(89)76-49)73-61(90)47(29)72-59(88)36(21-43(68)81)71-62(50)91/h6-13,15-20,24-25,35-36,42,44,46-54,56-57,65,70,77-80,82-86H,14,21-23,69H2,1-5H3,(H2,68,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t25?,35-,36+,42?,44?,46-,47?,48+,49+,50-,51-,52-,53?,54?,56?,57?,65?,66?/m1/s1
InChIKey: VLPGMAYFKJWDJA-CFFSOSBRSA-N
Reference
Synthesis, Isolation, and Antibacterial Activities of Monodechlorovancomycins
PubChem CID: 139584714
LOTUS: LTS0128035
{NPAtlas: NPA005839
Source
Properties Information
Molecule Weight: 1414.8260000000002
TPSA？: 530.4900000000002
MolLogP？: -0.5471999999999977
Number of H-Donors: 19
Number of H-Acceptors: 25
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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