Vancomycin hydrochloride hydrate
[CAS 123409-00-7]

Identification

• Name: Vancomycin hydrochloride hydrate
• Synonyms: Vancomycin hydrochloride
• Molecular Formula: C₆₆H₇₆Cl₃N₉O₂₄
• Molecular Weight: 1485.71
• CAS Registry Number: 123409-00-7
• SMILES: Cl.OC(=O)[C@@H]%10NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c7ccc(Oc5cc6cc(Oc1ccc(cc1Cl)[C@H]2O)c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]3C[C@](C)(N)C(O)[C@H](C)O3)c(Cl)c7)c8ccc(O)c(c8)c9c(O)cc(O)cc9%10
• InChI: 1S/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-;/m0./s1
• InChIKey: LCTORFDMHNKUSG-GJHKVECASA-N

Properties

• Refractive index: (Cal.)