Cas no 57672-79-4 (Baccatin VI)

Baccatin VI structure
Baccatin VI structure
Product Name:Baccatin VI
CAS No:57672-79-4
MF:C37H46O14
MW:714.752752780914
CID:947382
PubChem ID:15378021
Update Time:2025-04-19

Baccatin VI Chemical and Physical Properties

Names and Identifiers

    • Baccatin VI
    • 57672-79-4
    • CS-0132559
    • HY-N7527
    • [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    • AKOS040761394
    • (-)-Baccatin VI
    • DA-71263
    • ((1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate
    • Inchi: 1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37+/m0/s1
    • InChI Key: UJFKTEIDORFVQS-SKNQRQHZSA-N
    • SMILES: O1C[C@@]2([C@H]1C[C@@H]([C@@]1(C)[C@H]([C@@H](C3=C(C)[C@H](C[C@](C3(C)C)([C@H]([C@@H]12)OC(C1C=CC=CC=1)=O)O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O

Computed Properties

  • Exact Mass: 714.28900
  • Monoisotopic Mass: 714.28875614g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 51
  • Rotatable Bond Count: 13
  • Complexity: 1490
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.6
  • Topological Polar Surface Area: 187?2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.3±0.1 g/cm3
  • Boiling Point: 716.6±60.0 °C at 760 mmHg
  • Flash Point: 212.1±26.4 °C
  • PSA: 187.26000
  • LogP: 3.15680
  • Vapor Pressure: 0.0±2.4 mmHg at 25°C

Baccatin VI Security Information

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