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Vancomycin Impurity 6

CAT: 1596-AR-V07100-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V07100-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
140932-79-2
Molecular Formula
C66H73Cl2N9O24
Molecular Weight
1447.25
API Name
Vancomycin

Chemical Information

Balhimycin

Balhimycin is a novel glycopeptide antibiotic.

CAS Number140932-79-2
PubChem CID139586033
IUPAC Name2-[(4S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Molecular FormulaC66H73Cl2N9O24
Molecular Weight1447.2
XLogP-2.2
Topological Polar Surface Area527
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Heavy Atom Count101
Formal Charge0
Complexity3010
SMILES
CC1C(=O)[C@@](CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)OC9C([C@H](C([C@H](O9)CO)O)O)O)OC1=C(C=C(C=C1)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)O)C(=O)O)(C)N
InChI
InChI=1S/C66H73Cl2N9O24/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(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)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/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,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)/t24?,34?,35?,42-,44?,46?,47?,48?,49?,50?,51?,52?,53+,54?,55?,65?,66+/m1/s1
InChIKey
WKNFBFHAYANQHF-HPBAPGONSA-N
Chemical Structure
2D Structure
2D structure of Balhimycin
CAS: 140932-79-2
CID: 139586033
Formula: C66H73Cl2N9O24
MW: 1447.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1447.2
XLogP3-2.2
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Exact Mass1445.4145496
Monoisotopic Mass1445.4145496
Topological Polar Surface Area527 Ų
Heavy Atom Count101
Formal Charge0
Complexity3010
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count14
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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