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Molecule

Mithramycin

CAS: 18378-89-7 · C52H76O24

2D Structure

3D Structure

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Basic Information

CAS Registry Number
18378-89-7
Molecular Formula
C52H76O24
Molecular Mass
1085.16 g/mol

Identifiers

CAS Registry Number

18378-89-7

SMILES

CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1

InChI Key

CFCUWKMKBJTWLW-BKHRDMLASA-N

InChI

InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1

Names and Synonyms

  • Mithramycin Common Name
  • D-threo-2-Pentulose, 5-deoxy-1-C-[(2S,3S)-7-[[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy]-3-[(O-2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1→3)-O-2,6-dideoxy-β-D-lyxo-hexopyranosyl-(1→3)-2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-, (1S)- Synonym
  • Mithramycin Synonym
  • NSC 24559 Synonym
  • Antibiotic LA 7017 Synonym
  • Aureolic acid Synonym
  • Mitramycin Synonym
  • Mithracin Synonym
  • [1S(2S,3S)]-5-Deoxy-1-C-[7-[[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy]-3-[(O-2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1→3)-O-2,6-dideoxy-β-D-arabino-hexopyranosyl-(1→3)-2,6-dideoxy-β-D-lyxo-hexopyranosyl)oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-1-O-methyl-D-threo-2-pentulose Synonym
  • Plicamycin Synonym
  • Plicatomycin Synonym
  • PA 144 Synonym
  • A 2371 Synonym
  • Mithramycin A Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1085.16 g/mol CAS Common Chemistry
1085.156 g/mol RDKit
Canonical SMILES O=C1C2=C(O)C3=C(O)C(=C(OC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5)C4)C=C3C=C2CC(C1OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(O)C(O)(C)C8)C7)C6)C(OC)C(=O)C(O)C(O)C)C CAS Common Chemistry
InChI InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 CAS Common Chemistry
InChI Key InChIKey=CFCUWKMKBJTWLW-BKHRDMLASA-N CAS Common Chemistry
Melting Point 180-183 °C CAS Common Chemistry
Name Mithramycin CAS Common Chemistry
Heavy Atom Count 76 RDKit
Hydrogen Bond Acceptors 24 RDKit
Hydrogen Bond Donors 11 RDKit
Rotatable Bonds 15 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 358.20000000000005 Ų RDKit
358.2 Ų RDKit
LogP -0.24927999999998884 RDKit
-0.2493 RDKit
Molar Refractivity 258.5752999999994 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.7692 RDKit
0.77 chempirical lib
Exact Mass 1084.4726533120004 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1085.16 g/mol. Edit any field — others recompute live.

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