Cas no 66082-30-2 (Saframycin D)

Saframycin D structure
Saframycin D structure
Product Name:Saframycin D
CAS No:66082-30-2
MF:C28H31N3O9
MW:553.56044793129
CID:963214
PubChem ID:171749
Update Time:2024-03-01

Saframycin D Chemical and Physical Properties

Names and Identifiers

    • saframycin D
    • N-{[(1R,2S,10R,13R)-16,19-Dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}-2-oxopropanamide
    • propanamide, N-[[(6R,9R,14aS,15R)-6,7,9,10,13,14,14a,15-octahydro-1,4-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,15-imino-5H-isoquino[3,2-b][3]benzazocin-9-yl]methyl]-2-oxo-
    • Propanamide, N-((6,7,9,10,13,14,14a,15-octahydro-1,4-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-oxo-, (6R-(6-alpha,9-beta,14a-alpha,15-alpha))-
    • 66082-30-2
    • DTXSID60984579
    • N-[(1,4-Dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]-2-oxopropanamide
    • CHEBI:219607
    • N-[[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide
    • Saframycin D
    • Inchi： 1S/C28H31N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,34,37H,7-9H2,1-6H3,(H,29,38)/t14-,15-,16-,20+/m0/s1
    • InChI Key： JRGSNFZUTBSLSG-ZKNHNOBHSA-N
    • SMILES： O=C1C2C(=C(C)C(=C(C=2[C@H]2[C@@H]3CC4C(C(C)=C(C(C=4[C@H](CNC(C(C)=O)=O)N3C[C@@H]1N2C)=O)OC)=O)O)OC)O

Computed Properties

  • Exact Mass: 553.20603
  • Monoisotopic Mass: 553.20603
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 5
  • Complexity: 1240
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 163
  • XLogP3: 0.9

Experimental Properties

  • Color/Form: Solid powder
  • Density: 1.494
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.666

Saframycin D Security Information

  • Signal Word：Warning
  • Storage Condition：Dry, dark and store at 0-4℃ for short term (days to weeks) or -20℃ for long term (Store correctly 2-3years).

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