Calicheamicin γ1I

CAS Registry Number®

108212-75-5
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CAS Name

Calicheamicin γ1I

Molecular Formula

C55H74IN3O21S4

Molecular Mass

1368.35

Cite this Page

Calicheamicin γ1I.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=108212-75-5 (retrieved 2024-04-26) (CAS RN: 108212-75-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13+,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1

InChIKey

InChIKey=HXCHCVDVKSCDHU-KRTWLUJUSA-N

SMILES

C(\CSSSC)=C/1\C=2[C@@H](O[C@H]3[C@H](O[C@H]4C[C@H](OC)[C@@H](NCC)CO4)[C@@H](O)[C@H](NO[C@H]5C[C@H](O)[C@H](SC(=O)C6=C(OC)C(OC)=C(O[C@H]7[C@H](O)[C@H](OC)[C@@H](O)[C@H](C)O7)C(I)=C6C)[C@@H](C)O5)[C@@H](C)O3)C#C/C=C/C#C[C@]1(O)CC(=O)C2NC(OC)=O

Canonical SMILES

O=C(OC)NC=1C(=O)CC2(O)C#CC=CC#CC(OC3OC(C)C(NOC4OC(C)C(SC(=O)C5=C(OC)C(OC)=C(OC6OC(C)C(O)C(OC)C6O)C(I)=C5C)C(O)C4)C(O)C3OC7OCC(NCC)C(OC)C7)C1C2=CCSSSC

Other Names for this Substance

  • Carbamic acid, N-[(1R,4Z,8S,13E)-8-[[4,6-dideoxy-4-[[[2,6-dideoxy-4-S-[4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoyl]-4-thio-β-D-ribo-hexopyranosyl]oxy]amino]-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-β-D-glucopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester
  • Benzenecarbothioic acid, 4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methyl-, 4′′-ester with methyl [8-[[4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-[[(2,6-dideoxy-4-thio-β-D-ribo-hexopyranosyl)oxy]amino]-β-D-glucopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]carbamate, [1R-(1R*,4Z,8S*,13E)]-
  • Carbamic acid, [(1R,4Z,8S,13E)-8-[[4,6-dideoxy-4-[[[2,6-dideoxy-4-S-[4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoyl]-4-thio-β-D-ribo-hexopyranosyl]oxy]amino]-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-β-D-glucopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester
  • Calichemicin γ1
  • Calicheamicin γ1αI

View All

Deleted or Replaced CAS Registry Numbers

103715-27-1, 163959-33-9, 1584107-18-5

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