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CAS 114915-17-2 7-Troc-paclitaxel molecular structure lightbox
CAS RN: 114915-17-2

7-Troc-paclitaxel

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Batchno.20250130 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS114915-17-2
  • Purity/Analytical Methods: >99.0%
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114915-17-2 / [(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-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

7-Troc-Paclitaxel | F4Z2SDM3FT | RefChem:1074551

Standard CAS: 114915-17-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114915-17-2
Multi CAS
Yes
Molecular Formula
C50H52Cl3NO16
Molecular Weight
1029.300000
Exact Mass
1027.235168
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)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)C
InChI
InChI=1S/C50H52Cl3NO16/c1-26-32(67-44(61)37(57)36(29-16-10-7-11-17-29)54-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,40(58)38(66-27(2)55)35(26)46(49,4)5)33(68-45(62)65-25-50(51,52)53)22-34-48(39,24-64-34)70-28(3)56/h7-21,32-34,36-39,41,57,63H,22-25H2,1-6H3,(H,54,59)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1
InChIKey
ARZHVJDHKCYODM-MUQZGBOESA-N
Synonyms
7-Troc-Paclitaxel F4Z2SDM3FT RefChem:1074551 7-(2,2,2-Trichloroethyloxycarbonyl)taxol [(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-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
18
Fraction Csp3
0.46
Rotatable bonds
12
H-bond acceptors
16
H-bond donors
3
Molar refractivity
248.19
TPSA
236.59

LogP / Solubility

WLOGP
6.27
MLOGP
5.61
XLogP3
5.3
Consensus LogP
5.73
Log S (ESOL)
-9.57
Class (ESOL)
Insoluble
Log S (Ali)
-12.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.99
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)
-4.55

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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