chempirical

13-O-(Triethylsilyl) baccatin iii

C37H52O11SiCAS 208406-86-4700.90 g/mol

Open in Covalent MOL file
SiOOOOOHOOOOOHO
AlcoholAlkeneEsterEtherKetoneSilyl ether

Properties

Molecular formula
C37H52O11Si
Molar mass
700.90 g/mol
Exact mass
700.3279 Da
logP
4.68Crippen estimate
Polar surface area
154.9 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
9
Stereocentres
S, S, S, R, S, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
208406-86-4
SMILES
CC[Si](CC)(CC)O[C@H]1C[C@]2([C@H]([C@H]3[C@@]([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O
InChIKey
NKNHZPLYHAABLP-UZBMNOCMSA-N
InChI
InChI=1S/C37H52O11Si/c1-10-49(11-2,12-3)48-25-19-37(43)32(46-33(42)24-16-14-13-15-17-24)30-35(9,26(40)18-27-36(30,20-44-27)47-23(6)39)31(41)29(45-22(5)38)28(21(25)4)34(37,7)8/h13-17,25-27,29-30,32,40,43H,10-12,18-20H2,1-9H3/t25-,26-,27+,29+,30-,32-,35+,36-,37+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 13-O-(Triethylsilyl) baccatin iii

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Baccatin III27548-93-280 % similar 7-O-(Triethylsilyl)taxol148930-55-672 % similar 7-Epi-Taxol105454-04-472 % similar Paclitaxel33069-62-472 % similar 10-Deacetylbaccatin32981-86-570 % similar Cephalomannine71610-00-966 % similar (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one183133-94-066 % similar 7-Acetyltaxol92950-39-564 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook