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Vancomycin CDP-1

CAT: 0926-AV28667-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-AV28667-05Size:25 mg
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CAS Number
55598-85-1
Synonyms
45-[[2-O- (3-Amino-2,3,6-trideoxy-3-C-methyl-a-L-arabinohexopyranosyl) -b-D-glucopyranosyl]oxy]-11,20-dichloro-1,2,3,4,5,6,7,8,24,25,2 6,27,37,38,39,39a-hexadecahydro-8,23,29,31,33-pentahydroxy-7-[[4-methyl-2- (methylamino) -1-oxopentyl]amino]-2,6,25,39,4
Smiles
CC1C (C (CC (O1) OC2C (C (C (OC2OC3=C4C=C5C=C3OC6=C (C=C (C=C6) C (C (C (=O) NC (CC (=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) O) C (=O) O) NC (=O) C (CC (C) C) NC) O) Cl) CO) O) O) (C) N) O
Molecular Formula
C66H74Cl2N8O25
Molecular Weight
1,450.24 g/mol
Controlled
No

Chemical Information

Vancomycin CDP-1
CAS Number55598-85-1
PubChem CID180517
IUPAC Name49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,33,36,38-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,24,27,43,45-pentaoxo-7,13-dioxa-21,25,28,42,44-pentazaoctacyclo[27.14.2.23,6.214,17.18,12.130,34.010,26.035,40]henpentaconta-3,5,8(49),9,11,14,16,30(46),31,33,35(40),36,38,47,50-pentadecaene-22,41-dicarboxylic acid
Molecular FormulaC66H74Cl2N8O25
Molecular Weight1450.2
XLogP-4.2
Topological Polar Surface Area525
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count27
Rotatable Bond Count12
Heavy Atom Count101
Formal Charge0
Complexity2960
SMILES
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(CC(=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)O)C(=O)O)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
InChI
InChI=1S/C66H74Cl2N8O25/c1-23(2)12-34(70-5)58(87)75-49-51(82)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(85)53(84)42(22-77)99-65)100-44-21-66(4,69)57(86)24(3)96-44)98-39-11-8-27(15-33(39)68)52(83)50-62(91)74-48(64(94)95)31-18-29(78)19-37(80)45(31)30-13-25(6-9-36(30)79)46(59(88)76-50)73-60(89)47(28)72-43(81)20-35(63(92)93)71-61(49)90/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,70,77-80,82-86H,12,20-22,69H2,1-5H3,(H,71,90)(H,72,81)(H,73,89)(H,74,91)(H,75,87)(H,76,88)(H,92,93)(H,94,95)
InChIKey
OGMARHJAPWBNFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vancomycin CDP-1
CAS: 55598-85-1
CID: 180517
Formula: C66H74Cl2N8O25
MW: 1450.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1450.2
XLogP3-4.2
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count27
Rotatable Bond Count12
Exact Mass1448.4142153
Monoisotopic Mass1448.4142153
Topological Polar Surface Area525 Ų
Heavy Atom Count101
Formal Charge0
Complexity2960
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count18
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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