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CAS 148930-55-6 7-O-(Triethylsilyl) Paclitaxel molecular structure lightbox
CAS RN: 148930-55-6

7-O-(Triethylsilyl) Paclitaxel

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Batchno.20260225 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS148930-55-6
  • Purity/Analytical Methods: >99.0%
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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

Standard CAS: 148930-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148930-55-6
Multi CAS
No
Molecular Formula
C53H65NO14Si
Molecular Weight
968.200000
Exact Mass
967.417432
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
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
InChIKey
LKHIBBPOJARUFY-RGZLSWIJSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
18
Fraction Csp3
0.51
Rotatable bonds
15
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)
-9.31
Class (ESOL)
Insoluble
Log S (Ali)
-12.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.37
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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