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Vancomycin methyl ester

CAT: 0926-AKA27366Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-AKA27366Size:25 mg
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CAS Number
250273-66-6
Smiles
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=C9O) O) C (NC (=O) C (C (C1=CC (=C (O4) C=C1) Cl) O) NC7=O) C (=O) OC) CC (=O) N) NC (=O) C (CC (C) C) NC) O) Cl) CO) O) O) (C) N) O
Molecular Formula
C67H77Cl2N9O24
Molecular Weight
1,463.3 g/mol
Controlled
No

Chemical Information

Vancomycin methyl ester
CAS Number250273-66-6
PubChem CID90664244
IUPAC Namemethyl (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-carboxylate
Molecular FormulaC67H77Cl2N9O24
Molecular Weight1463.3
XLogP0
Topological Polar Surface Area519
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count26
Rotatable Bond Count14
Heavy Atom Count102
Formal Charge0
Complexity2980
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)OC)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
InChI
InChI=1S/C67H77Cl2N9O24/c1-24(2)13-35(72-5)59(89)77-50-52(84)27-8-11-39(33(68)15-27)98-41-17-29-18-42(56(41)102-66-57(55(87)54(86)43(23-79)100-66)101-45-22-67(4,71)58(88)25(3)97-45)99-40-12-9-28(16-34(40)69)53(85)51-64(94)76-49(65(95)96-6)32-19-30(80)20-38(82)46(32)31-14-26(7-10-37(31)81)47(61(91)78-51)75-62(92)48(29)74-60(90)36(21-44(70)83)73-63(50)93/h7-12,14-20,24-25,35-36,43,45,47-55,57-58,66,72,79-82,84-88H,13,21-23,71H2,1-6H3,(H2,70,83)(H,73,93)(H,74,90)(H,75,92)(H,76,94)(H,77,89)(H,78,91)/t25-,35+,36-,43+,45-,47+,48+,49-,50+,51-,52+,53+,54+,55-,57+,58+,66-,67-/m0/s1
InChIKey
DEHRLQFJHJGOCL-MOCCSWDBSA-N
Chemical Structure
2D Structure
2D structure of Vancomycin methyl ester
CAS: 250273-66-6
CID: 90664244
Formula: C67H77Cl2N9O24
MW: 1463.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1463.3
XLogP30
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count26
Rotatable Bond Count14
Exact Mass1461.4458497
Monoisotopic Mass1461.4458497
Topological Polar Surface Area519 Ų
Heavy Atom Count102
Formal Charge0
Complexity2980
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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