(2E,4S,4aR,12aS)-4-[[(2S,5S,6R)-5-[[2,6-Dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-α-L-xylo-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-4a,12a-dihydro-4a,11,12a-trihydroxy-2-(1-hydroxyethylidene)-8-methoxy-6-methyl-1,3,7,10,12(2H,4H,5H)-naphthacenepentone

CAS Registry Number®

200625-47-4

CAS Name

(2E,4S,4aR,12aS)-4-[[(2S,5S,6R)-5-[[2,6-Dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-α-L-xylo-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-4a,12a-dihydro-4a,11,12a-trihydroxy-2-(1-hydroxyethylidene)-8-methoxy-6-methyl-1,3,7,10,12(2H,4H,5H)-naphthacenepentone

Molecular Formula

C44H48O18

Molecular Mass

864.84

Cite this Page

(2E,4S,4aR,12aS)-4-[[(2S,5S,6R)-5-[[2,6-Dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-α-L-xylo-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-4a,12a-dihydro-4a,11,12a-trihydroxy-2-(1-hydroxyethylidene)-8-methoxy-6-methyl-1,3,7,10,12(2H,4H,5H)-naphthacenepentone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=200625-47-4 (retrieved 2024-11-26) (CAS RN: 200625-47-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,45,47,49,54-56H,11-12,14-15H2,1-8H3/b30-19+/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1

InChIKey

InChIKey=OWRCRVABZYJUES-FLJLGRLJSA-N

SMILES

O[C@]12[C@](O)(C(=O)C=3C(C1)=C(C)C4=C(C3O)C(=O)C=C(OC)C4=O)C(=O)/C(=C(\C)/O)/C(=O)[C@H]2O[C@@H]5O[C@H](C)[C@@H](O[C@H]6C[C@@](C)(O)[C@H](OC(=O)C7=C(O)C(C)=CC=C7C)[C@H](C)O6)CC5

Canonical SMILES

O=C(OC1C(OC(OC2CCC(OC3C(=O)C(C(=O)C4(O)C(=O)C5=C(O)C=6C(=O)C=C(OC)C(=O)C6C(=C5CC34O)C)=C(O)C)OC2C)CC1(O)C)C)C7=C(O)C(=CC=C7C)C

Other Names for this Substance

  • 1,3,7,10,12(2H,4H,5H)-Naphthacenepentone, 4-[[(2S,5S,6R)-5-[[2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-α-L-xylo-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-4a,12a-dihydro-4a,11,12a-trihydroxy-2-(1-hydroxyethylidene)-8-methoxy-6-methyl-, (2E,4S,4aR,12aS)-
  • (2E,4S,4aR,12aS)-4-[[(2S,5S,6R)-5-[[2,6-Dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-α-L-xylo-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-4a,12a-dihydro-4a,11,12a-trihydroxy-2-(1-hydroxyethylidene)-8-methoxy-6-methyl-1,3,7,10,12(2H,4H,5H)-naphthacenepentone
  • Polyketomycin

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