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CAS 114655-02-6 2′-O-(tert-Butyldimethylsilyl)taxol molecular structure lightbox
CAS RN: 114655-02-6

2′-O-(tert-Butyldimethylsilyl)taxol

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  • Product code: starshine_CAS114655-02-6
  • Purity/Analytical Methods: >99.0%
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114655-02-6 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

2'-O-(tert-Butyldimethylsilyl)taxol | 2'-O-(tert-Butyldimethylsilyl)paclitaxel | 2'-O-TBDMS-Paclitaxel

Standard CAS: 114655-02-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114655-02-6
Multi CAS
Yes
Molecular Formula
C53H65NO14Si
Molecular Weight
968.200000
Exact Mass
967.417432
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)C6=CC=CC=C6)O[Si](C)(C)C(C)(C)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C53H65NO14Si/c1-30-36(65-48(61)42(68-69(10,11)49(4,5)6)40(33-21-15-12-16-22-33)54-46(59)34-23-17-13-18-24-34)28-53(62)45(66-47(60)35-25-19-14-20-26-35)43-51(9,37(57)27-38-52(43,29-63-38)67-32(3)56)44(58)41(64-31(2)55)39(30)50(53,7)8/h12-26,36-38,40-43,45,57,62H,27-29H2,1-11H3,(H,54,59)/t36-,37-,38+,40-,41+,42+,43-,45-,51+,52-,53+/m0/s1
InChIKey
KIELDCCFMKNOOM-HYWITDEOSA-N
Synonyms
2'-O-(tert-Butyldimethylsilyl)taxol 2'-O-(tert-Butyldimethylsilyl)paclitaxel 2'-O-TBDMS-Paclitaxel [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate DDV8V9P73W

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
18
Fraction Csp3
0.51
Rotatable bonds
12
H-bond acceptors
14
H-bond donors
3
Molar refractivity
253.75
TPSA
210.29

LogP / Solubility

WLOGP
6.77
MLOGP
6.05
XLogP3
6.77
Consensus LogP
6.53
Log S (ESOL)
-9.51
Class (ESOL)
Insoluble
Log S (Ali)
-12.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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