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WP 769 structure
WP 769 structure

WP 769

Iupac Name:(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CAS No.: 677017-23-1
Molecular Weight:633.6
Modify Date.: 2022-11-05 01:26
1. Names and Identifiers
1.1 Name
WP 769
1.2 Synonyms

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-(phenylmethyl)-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)- (9CI) Berubicin UNII-6QPN83HK2M WP 769

1.3 CAS No.
677017-23-1
1.4 CID
9874592
1.5 Molecular Formula
C34H35NO11 (isomer)
1.6 Inchi
InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1
1.7 InChkey
FIGNGSHKNAHTSH-JJMFXPFOSA-N
1.8 Canonical Smiles
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6
1.9 Isomers Smiles
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6
2. Properties
2.1 Density
1.51±0.1 g/cm3(Predicted)
2.1 Boiling point
835.4±65.0 °C(Predicted)
2.1 Refractive index
1.694 (Predicted)
2.1 Flash Point
459.1±34.3 °C (Predicted)
2.1 Precise Quality
633.22100
2.1 PSA
195.07000
2.1 logP
2.92610
2.1 pKa
7.35±0.60(Predicted)
3. Computational chemical data
  • Molecular Weight: 633.6g/mol
  • Molecular Formula: C34H35NO11
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 633.22101093
  • Monoisotopic Mass: 633.22101093
  • Complexity: 1130
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Topological Polar Surface Area: 195
  • Heavy Atom Count: 46
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAAAAADBUAAAHgAQCAAADHzxmAcyDoBABgCIAqBSAAICCAAkIAAIiIFGCMgfNzaGtRqjcWAn8BEOuYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAAAA==
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