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Details

Stereochemistry ABSOLUTE
Molecular Formula C87H95Cl3N16O28S2
Molecular Weight 1983.265
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of CEFILAVANCIN

SMILES

CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)C6=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]7C8=CC=C(O)C(=C8)C9=C(O)C=C(O)C=C9[C@H](NC(=O)[C@@H](NC7=O)[C@H](O)C%10=CC=C(O6)C(Cl)=C%10)C(=O)NCCCO\N=C(/C(=O)N[C@H]%11[C@H]%12SCC(C[N+]%13=CC=CC=C%13)=C(N%12C%11=O)C([O-])=O)C%14=C(Cl)SC(N)=N%14)C(Cl)=C2

InChI

InChIKey=OGUAFUAJSPORAH-KHCCTVBNSA-N
InChI=1S/C87H95Cl3N16O28S2/c1-33(2)20-45(94-5)74(117)100-62-66(112)36-11-14-49(43(88)22-36)130-51-24-38-25-52(70(51)134-85-71(69(115)68(114)53(31-107)132-85)133-55-29-87(4,93)72(116)34(3)129-55)131-50-15-12-37(23-44(50)89)67(113)63-81(124)99-59(42-26-40(108)27-48(110)56(42)41-21-35(10-13-47(41)109)57(77(120)101-63)98-78(121)58(38)97-75(118)46(28-54(91)111)96-80(62)123)76(119)95-16-9-19-128-104-61(60-73(90)136-86(92)103-60)79(122)102-64-82(125)106-65(84(126)127)39(32-135-83(64)106)30-105-17-7-6-8-18-105/h6-8,10-15,17-18,21-27,33-34,45-46,53,55,57-59,62-64,66-69,71-72,83,85,94,107,112-116H,9,16,19-20,28-32,93H2,1-5H3,(H15-,91,92,95,96,97,98,99,100,101,102,103,104,108,109,110,111,117,118,119,120,121,122,123,124,126,127)/t34-,45+,46-,53+,55-,57+,58+,59-,62+,63-,64+,66+,67+,68+,69-,71+,72+,83+,85-,87-/m0/s1

HIDE SMILES / InChI

Molecular Formula C87H95Cl3N16O28S2
Molecular Weight 1983.265
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 20 / 20
E/Z Centers 2
Optical Activity UNSPECIFIED

Description

Cefilavancin is a covalently-linked glycopeptide-cephalosporin (beta-lactam) heterodimer antibiotic that exhibits substantially greater activity than its component parts against Gram-positive bacteria.

Originator

Approval Year

Substance Class Chemical
Record UNII
F76229E21M
Record Status Validated (UNII)
Record Version