Esperamicin A1

CAS Registry Number®

99674-26-7
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CAS Name

Esperamicin A1

Molecular Formula

C59H80N4O22S4

Molecular Mass

1325.54

Cite this Page

Esperamicin A1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=99674-26-7 (retrieved 2024-04-24) (CAS RN: 99674-26-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14+,34-19+/t29-,30+,31-,36+,37+,38+,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1

InChIKey

InChIKey=LJQQFQHBKUKHIS-GOAPUZBHSA-N

SMILES

C(\CSSSC)=C/1\C2=C(NC(OC)=O)C(=O)[C@@H](O[C@H]3C[C@H](OC(=O)C4=C(NC(C(OC)=C)=O)C=C(OC)C(OC)=C4)[C@H](O)[C@H](C)O3)[C@@]1(O)C#C\C=C\C#C[C@@H]2O[C@H]5[C@H](O[C@H]6C[C@H](OC)[C@@H](NC(C)C)CO6)[C@@H](O)[C@H](NO[C@H]7C[C@H](O)[C@H](SC)[C@@H](C)O7)[C@@H](C)O5

Canonical SMILES

O=C(OC)NC=1C(=O)C(OC2OC(C)C(O)C(OC(=O)C3=CC(OC)=C(OC)C=C3NC(=O)C(OC)=C)C2)C4(O)C#CC=CC#CC(OC5OC(C)C(NOC6OC(C)C(SC)C(O)C6)C(O)C5OC7OCC(NC(C)C)C(OC)C7)C1C4=CCSSSC

Other Names for this Substance

  • Carbamic acid, N-[(1R,4Z,8S,12S,13E)-8-[[4,6-dideoxy-2-O-[2,4-dideoxy-3-O-methyl-4-[(1-methylethyl)amino]-α-L-threo-pentopyranosyl]-4-[[(2,6-dideoxy-4-S-methyl-4-thio-β-D-ribo-hexopyranosyl)oxy]amino]-β-D-glucopyranosyl]oxy]-12-[[2,6-dideoxy-3-O-[4,5-dimethoxy-2-[(2-methoxy-1-oxo-2-propen-1-yl)amino]benzoyl]-α-L-lyxo-hexopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester
  • Benzoic acid, 4,5-dimethoxy-2-[(2-methoxy-1-oxo-2-propenyl)amino]-, 3′(12)-ester with methyl [8-[[4,6-dideoxy-2-O-[2,4-dideoxy-3-O-methyl-4-[(1-methylethyl)amino]-α-L-threo-pentopyranosyl]-4-[[(2,6-dideoxy-4-S-methyl-4-thio-β-D-ribo-hexopyranosyl)oxy]amino]-β-D-glucopyranosyl]oxy]-12-[(2,6-dideoxy-α-L-lyxo-hexopyranosyl)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*,12S*,13E)]-
  • Carbamic acid, [8-[[4,6-dideoxy-2-O-[2,4-dideoxy-3-O-methyl-4-[(1-methylethyl)amino]-α-L-threo-pentopyranosyl]-4-[[(2,6-dideoxy-4-S-methyl-4-thio-β-D-ribo-hexopyranosyl)oxy]amino]-β-D-glucopyranosyl]oxy]-12-[[2,6-dideoxy-3-O-[4,5-dimethoxy-2-[(2-methoxy-1-oxo-2-propenyl)amino]benzoyl]-α-L-lyxo-hexopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester, (1R,4Z,8S,12S,13E)-
  • Esperamicin A1
  • BMY 28175

Deleted or Replaced CAS Registry Numbers

154562-77-3

CAS INSIGHTSTM
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