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N-Demethylvancomycin (hydrochloride)

CAT: 0013-GTR19190494-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190494-01Size:5 mg
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Description
N-Demethylvancomycin (hydrochloride)
CAS Number
198774-23-1
Field of Research
Infectious Disease & Virology
Smiles
Cl.[H][C@]12NC (=O) [C@] ([H]) (NC (=O) [C@]3 ([H]) NC (=O) [C@H] (CC (N) =O) NC (=O) [C@H] (NC (=O) [C@H] (N) CCC) [C@H] (O) c4ccc (Oc5cc3cc (Oc3ccc (cc3Cl) [C@H]1O) c5O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O[C@H]1C[C@] (C) (N) [C@H] (O) [C@H] (C) O1) c (Cl) c4) c1ccc (O) c (c1) -c1c (O) cc (O) cc1[C@H] (NC2=O) C (O) =O
Molecular Formula
C64H72Cl3N9O24
Molecular Weight
1457.67
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-Demethylvancomycin (hydrochloride)
CAS Number198774-23-1
PubChem CID167995292
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)-19-[[(2R)-2-aminopentanoyl]amino]-5,15-dichloro-2,18,32,35,37-pentahydroxy-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;hydrochloride
Molecular FormulaC64H72Cl3N9O24
Molecular Weight1457.7
Topological Polar Surface Area544
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count26
Rotatable Bond Count12
Heavy Atom Count100
Formal Charge0
Complexity2900
SMILES
CCC[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6C[C@]([C@@H]([C@@H](O6)C)O)(C)N)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)N.Cl
InChI
InChI=1S/C64H71Cl2N9O24.ClH/c1-4-5-32(67)56(86)74-47-49(81)24-7-10-36(30(65)13-24)95-38-15-26-16-39(53(38)99-63-54(52(84)51(83)40(21-76)97-63)98-42-20-64(3,69)55(85)22(2)94-42)96-37-11-8-25(14-31(37)66)50(82)48-61(91)73-46(62(92)93)29-17-27(77)18-35(79)43(29)28-12-23(6-9-34(28)78)44(58(88)75-48)72-59(89)45(26)71-57(87)33(19-41(68)80)70-60(47)90;/h6-18,22,32-33,40,42,44-52,54-55,63,76-79,81-85H,4-5,19-21,67,69H2,1-3H3,(H2,68,80)(H,70,90)(H,71,87)(H,72,89)(H,73,91)(H,74,86)(H,75,88)(H,92,93);1H/t22-,32+,33-,40+,42-,44+,45+,46-,47+,48-,49+,50+,51+,52-,54+,55+,63-,64-;/m0./s1
InChIKey
KIWZUNMYMZEVBK-PJWQOMLFSA-N
Chemical Structure
2D Structure
2D structure of N-Demethylvancomycin (hydrochloride)
CAS: 198774-23-1
CID: 167995292
Formula: C64H72Cl3N9O24
MW: 1457.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1457.7
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count26
Rotatable Bond Count12
Exact Mass1455.375577
Monoisotopic Mass1455.375577
Topological Polar Surface Area544 Ų
Heavy Atom Count100
Formal Charge0
Complexity2900
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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