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CAS 148930-55-6

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Also known as: 7-o-(triethylsilyl)taxol, 148930-55-6, [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, 7-o-(triethylsilanyl)paclitaxel, Dtxsid00455637, Zinc254088382

Molecular Formula

C₅₃H₆₅NO₁₄Si

Molecular Weight

968.2 g/mol

InChI Key

LKHIBBPOJARUFY-RGZLSWIJSA-N

1 2D Structure

CAS 148930-55-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

2.1.2 InChI

InChI=1S/C53H65NO14Si/c1-10-69(11-2,12-3)68-38-28-39-52(30-63-39,67-33(6)56)44-46(66-48(60)36-26-20-15-21-27-36)53(62)29-37(31(4)40(50(53,7)8)43(64-32(5)55)45(58)51(38,44)9)65-49(61)42(57)41(34-22-16-13-17-23-34)54-47(59)35-24-18-14-19-25-35/h13-27,37-39,41-44,46,57,62H,10-12,28-30H2,1-9H3,(H,54,59)/t37-,38-,39+,41-,42+,43+,44-,46-,51+,52-,53+/m0/s1

2.1.3 InChI Key

LKHIBBPOJARUFY-RGZLSWIJSA-N

2.1.4 Canonical SMILES

CC[Si](CC)(CC)OC1CC2C(CO2)(C3C1(C(=O)C(C4=C(C(CC(C3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)C(C(C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)OC(=O)C)C)OC(=O)C

2.1.5 Isomeric SMILES

CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)OC(=O)C)C)OC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7-o-(triethylsilyl)taxol

2. 148930-55-6

3. [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] Benzoate

4. 7-o-(triethylsilanyl)paclitaxel

5. Dtxsid00455637

6. Zinc254088382

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₅₃H₆₅NO₁₄Si
Molecular Weight	968.2 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	19
Exact Mass	967.41743228 g/mol
Monoisotopic Mass	967.41743228 g/mol
Topological Polar Surface Area	210 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1960
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