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Chemical Product CAS:125354-16-7Docetaxel

CAS:125354-16-7
Docetaxel

  • CAS No:

    125354-16-7
  • Name:

    Docetaxel
  • Molecular Formula:

    C45H55NO15
  • Molecular Weight:

    849.92
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Docetaxel ( CASNO:125354-16-7 )

Identification and Related Records
Name:
Docetaxel
CAS Registry number:
125354-16-7
Synonyms:
N-Debenzoyl-N-(tert-butoxycarbonyl)taxol
Molecular Formula:
C45H55NO15
Molecular Weight:
849.92
Inchi:
InChI=1/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
Canonical SMILES:
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
Isomers smiles:
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C
[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=
CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
Chemical and Physical Properties
Density:
1.36g/cm3
Boiling Point:
901.4°C at 760 mmHg
Vapour:
5.54E-35mmHg at 25°C
Refractive Index:
1.605
Flash Point:
499°C
Computed Properties:
Molecular Weight:849.9159 [g/mol]
Molecular Formula:C45H55NO15
XLogP3:2.2
H-Bond Donor:4
H-Bond Acceptor:15
Rotatable Bond Count:15
Tautomer Count:6
Exact Mass:849.35717
MonoIsotopic Mass:849.35717
Topological Polar Surface Area:231
Heavy Atom Count:61
Formal Charge:0
Complexity:1770
Isotope Atom Count:0
Defined Atom Stereocenter Count:11
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
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