Zorbamycin

CAS Registry Number®

11056-20-5
No image available.

CAS Name

Zorbamycin

Molecular Formula

C55H85N19O21S2

Molecular Mass

1412.51

Cite this Page

Zorbamycin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=11056-20-5 (retrieved 2024-07-08) (CAS RN: 11056-20-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1

InChIKey

InChIKey=UJKRUPHWCPAJIL-CPLCKGKLSA-N

SMILES

[C@H]([C@H](NC(=O)C1=NC([C@@H](NC[C@@H](C(N)=O)N)CC(N)=O)=NC(N)=C1C)C(N[C@@H]([C@H]([C@@H](C(N[C@H](C(NCCC2=N[C@H](CS2)C3=NC(C(NCCC(=N)N)=O)=CS3)=O)[C@@](C)(C)O)=O)C)O)CCO)=O)(O[C@H]4[C@@H](O[C@@H]5[C@@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@H](C)O4)C6=CN=CN6

Canonical SMILES

O=C(OC1C(O)C(OC(CO)C1O)OC2C(OC(C3=CN=CN3)C(NC(=O)C4=NC(=NC(N)=C4C)C(NCC(N)C(=O)N)CC(=O)N)C(=O)NC(CCO)C(O)C(C(=O)NC(C(=O)NCCC5=NC(C6=NC(=CS6)C(=O)NCCC(=N)N)CS5)C(O)(C)C)C)OC(C)C(O)C2O)N

Other Names for this Substance

  • Zorbamycin
  • U 30604