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Vancomycin

PubChem CID: 14969

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Compound Synonyms VANCOMYCIN, Vancocin, 1404-90-6, Vancoled, Vancomicina, Vancomycine, Vancomycinum, VANCOR, Vancomycin HCL, vancomicin, HSDB 3262, Vancomycine [INN-French], Vancomycinum [INN-Latin], Vancomicina [INN-Spanish], EINECS 215-772-6, UNII-6Q205EH1VU, 6Q205EH1VU, CHEBI:28001, Vancomycin [USP:INN:BAN], CHEMBL262777, DTXSID0042664, Vancomycin ( >85%), Vancomycine (INN-French), Vancomycinum (INN-Latin), Vancomicina (INN-Spanish), VANCOMYCIN (MART.), VANCOMYCIN [MART.], Vancomycin (USP:INN:BAN), VANCOMYCIN (USP IMPURITY), VANCOMYCIN [USP IMPURITY], VANCOMYCIN (USP MONOGRAPH), VANCOMYCIN [USP MONOGRAPH], Vancomycin (USP), vanomycin, Vancomycin hydrochloride from Streptomyces orientalis, Viomycin derivative, [(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-(2-amino-2-oxo-ethyl)-dichloro-pentahydroxy-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-pentaoxo-[?]carboxylic acid, Vancomycinum (Latin), Vancomycin (Standard), Glycopeptide Antibiotic, C06689, D00212, VANCOMYCIN [MI], VANCOMYCIN [INN], Prestwick0_000497, Prestwick1_000497, Prestwick2_000497, VANCOMYCIN [HSDB], SCHEMBL3177, VANCOMYCIN [WHO-DD], Chloroorienticin B derivative, Lopac0_001267, N-demethylvancomycin derivative, SPBio_002314, CHEMBL3735877, SCHEMBL25297175, VANCOMYCIN [ORANGE BOOK], GTPL10932, HY-B0671R, A07AA09, J01XA01, S01AA28, DTXCID401031367, HY-B0671, BDBM50335519, s5784, AKOS030526092, CCG-205340, CS-3242, DB00512, SDCCGSBI-0051233.P002, NCGC00162383-04, NCGC00162383-11, FV152644, NS00001544, 4-Naphthalen-2-ylmethyl-4,5-dihydro-1H-imidazole, Q424027, SR-01000076194-5, BRD-K91065602-001-01-8, BRD-K91065602-003-04-8, BRD-K91065602-003-05-5, (2.2Sp,3.5Sa,2.6Sp)-O4.2,C3.4:C5.4,O4.6:C3.5,C2.7-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine], (S)-3,6-Diamino-hexanoic acid {(3S,9S,12S,15S)-3-((S)-6-hydroxy-2-imino-hexahydro-pyrimidin-4-yl)-9,12-bis-hydroxymethyl-2,5,8,11,14-pentaoxo-6-[1-ureido-meth-(Z)-ylidene]-1,4,7,10,13pentaaza-cyclohexadec-15-yl}-amide, 215-772-6
Topological Polar Surface Area 530.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 101.0
Isotope Atom Count 0.0
Molecular Complexity 2960.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 18.0
Uniprot Id P43140, P22909, P31652, Q9WTR4, P08913, n.a., O15245, P02768, Q9EYV8, Q7BI95, Q06241, P0A031, P17443, Q7A2Q4, Q7BGE6, Q16762, P61604, P08684, P10635, P11712
Iupac Name (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Prediction Hob 0.0
Target Id NPT222
Xlogp -2.6
Molecular Formula C66H75Cl2N9O24
Prediction Swissadme 0.0
Inchi Key MYPYJXKWCTUITO-LYRMYLQWSA-N
Fcsp3 0.4242424242424242
Logs -6.453
Rotatable Bond Count 13.0
Logd 0.67
Compound Name Vancomycin
Prediction Hob Swissadme 0.0
Exact Mass 1447.43
Formal Charge 0.0
Monoisotopic Mass 1447.43
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1449.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 0.0
Esol -8.369982180198024
Inchi InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
Smiles C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
Nring 12.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Erythrina Sacleuxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Juncus Inflexus (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Millettia Extensa (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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