Pradimicin A

CAS Registry Number®

117704-65-1
No image available.

CAS Name

Pradimicin A

Molecular Formula

C40H44N2O18

Molecular Mass

840.78

Cite this Page

Pradimicin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=117704-65-1 (retrieved 2024-09-19) (CAS RN: 117704-65-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    193-195 °C (decomp)

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1

InChIKey

InChIKey=WPICPWIIIBCXCV-NJGWPHBESA-N

SMILES

OC1=C2C=3C([C@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@@H](NC)[C@@H](C)O4)[C@@H](O)C2=CC6=C1C(=O)C=7C(C6=O)=C(O)C=C(OC)C7)=CC(C)=C(C(N[C@@H](C(O)=O)C)=O)C3O

Canonical SMILES

O=C(O)C(NC(=O)C1=C(O)C=2C3=C(O)C=4C(=O)C5=CC(OC)=CC(O)=C5C(=O)C4C=C3C(O)C(OC6OC(C)C(NC)C(OC7OCC(O)C(O)C7O)C6O)C2C=C1C)C

Other Names for this Substance

  • D-Alanine, N-[[(5S,6S)-5-[[4,6-dideoxy-4-(methylamino)-3-O-β-D-xylopyranosyl-β-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-
  • D-Alanine, N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-β-D-xylopyranosyl-β-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-
  • Benzo[a]naphthacene, D-alanine deriv.
  • N-[[(5S,6S)-5-[[4,6-Dideoxy-4-(methylamino)-3-O-β-D-xylopyranosyl-β-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-D-alanine
  • Pradimicin A

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Deleted or Replaced CAS Registry Numbers

120201-34-5, 149343-47-5