Input interpretation
vancomycin hydrochloride
Chemical names and formulas
![formula | C_66H_76Cl_3N_9O_24 name | vancomycin hydrochloride IUPAC name | (1S, 2R, 18R, 22S, 25R, 28R, 40R)-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-(carbamoylmethyl)-5, 15-dichloro-2, 18, 32, 35, 37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20, 23, 26, 42, 44-pentaoxo-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(45), 30, 32, 34(39), 35, 37, 46, 49-pentadecaene-40-carboxylic acid alternate names | vancocine hydrochloride | vancocin hydrochloride | vancomycin mass fractions | C (carbon) 53.4% | Cl (chlorine) 7.16% | H (hydrogen) 5.16% | N (nitrogen) 8.48% | O (oxygen) 25.8%](../image_source/dce890ac3d340050525b3be1c650509d.png)
formula | C_66H_76Cl_3N_9O_24 name | vancomycin hydrochloride IUPAC name | (1S, 2R, 18R, 22S, 25R, 28R, 40R)-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-(carbamoylmethyl)-5, 15-dichloro-2, 18, 32, 35, 37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20, 23, 26, 42, 44-pentaoxo-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(45), 30, 32, 34(39), 35, 37, 46, 49-pentadecaene-40-carboxylic acid alternate names | vancocine hydrochloride | vancocin hydrochloride | vancomycin mass fractions | C (carbon) 53.4% | Cl (chlorine) 7.16% | H (hydrogen) 5.16% | N (nitrogen) 8.48% | O (oxygen) 25.8%
Structure diagram
Structure diagram
Basic properties
molar mass | 1485.7 g/mol phase | solid (at STP)
Units
Hydrophobicity and permeability properties
experimental LogP hydrophobicity | -3.1 predicted LogP hydrophobicity | 1.12 predicted LogS | -3.81
Basic drug properties
approval status | approved | small molecule drug categories | anti-bacterial agent | glycopeptide antibacterial dosage forms | oral: capsule | intravenous: powder, for solution
brand names | vancocin | vancocin HCl | vancoled | vancor
Chemical identifiers
CAS number | 1404-93-9 Beilstein number | 3704657 PubChem CID number | 14970 PubChem SID number | 8914 SMILES identifier | 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)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl InChI identifier | InChI=1/C66H75Cl2N9O24.ClH/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);1H/t24-, 34-, 35+, 42+, 44-, 46-, 47-, 48+, 49?, 50+, 51-, 52-, 53+, 54-, 56+, 57+, 65-, 66-;/m1./s1/f/h72-77, 94H, 69H2; InChI key | MYPYJXKWCTUITO-RBHQQIGCDM RTECS number | YW4380000
NFPA label
NFPA label
NFPA health rating | 1 NFPA fire rating | 0 NFPA reactivity rating | 0
Toxicity properties
RTECS classes | drug | reproductive effector | human data