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Chemical Product CAS:110865-90-2Vancomycin,22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-a-L-arabino-hexopyranosyl)-19-dechloro-, (4''R)-

CAS:110865-90-2
Vancomycin,22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-a-L-arabino-hexopyranosyl)-19-dechloro-, (4''R)-

  • CAS No:

    110865-90-2
  • Name:

    Vancomycin,22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-a-L-arabino-hexopyranosyl)-19-dechloro-, (4''R)-
  • Molecular Formula:

    C73H89 Cl N10 O26
  • Molecular Weight:

    1557.9922
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Vancomycin,22-O-(3-amino-2,3,6-trideoxy-3-C-m ( CASNO:110865-90-2 )

Identification and Related Records
Name:
Vancomycin,22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-a-L-arabino-hexopyranosyl)-19-dechloro-, (4''R)-
CAS Registry number:
110865-90-2
Synonyms:
22H-8,11:18,21-Dietheno-23,36-(iminomethano)-13,16:31,35-dimetheno-1H,16H-[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine,vancomycin deriv.
A 82846A
Eremomycin
Molecular Formula:
C73H89 Cl N10 O26
Molecular Weight:
1557.9922
Inchi:
InChI=1/C73H89ClN10O26/c1-27(2)16-39(78-7)64(95)83-54-56(90)32-11-15-43(38(74)18-32)106-45-20-33-19-44(60(45)110-71-61(58(92)57(91)46(26-85)107-71)109-49-25-73(6,77)63(94)29(4)104-49)105-35-12-8-30(9-13-35)59(108-48-24-72(5,76)62(93)28(3)103-48)55-69(100)82-53(70(101)102)37-21-34(86)22-42(88)50(37)36-17-31(10-14-41(36)87)51(66(97)84-55)81-67(98)52(33)80-65(96)40(23-47(75)89)79-68(54)99/h8-15,17-22,27-29,39-40,46,48-49,51-59,61-63,71,78,85-88,90-94H,16,23-26,76-77H2,1-7H3,(H2,75,89)(H,79,99)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,101,102)/t28-,29-,39+,40-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71?,72-,73-/m0/s1
Canonical 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=C9C(NC(=O)C(C(C1=CC=C(O4)C=C1)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
Isomers smiles:
C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=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=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC=C(O4)C=C1)O
[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@
H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
Chemical and Physical Properties
Density:
1.6g/cm3
Boiling Point:
°Cat760mmHg
Refractive Index:
1.717
Flash Point:
°C
Computed Properties:
Molecular Weight:1557.99216 [g/mol]
Molecular Formula:C73H89ClN10O26
XLogP3-AA:-3.4
H-Bond Donor:20
H-Bond Acceptor:29
Rotatable Bond Count:15
Tautomer Count:986
Exact Mass:1556.563801
MonoIsotopic Mass:1556.563801
Topological Polar Surface Area:575
Heavy Atom Count:110
Formal Charge:0
Complexity:3250
Isotope Atom Count:0
Defined Atom Stereocenter Count:21
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
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