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CAS 114915-14-9 Docetaxel intermediate molecular structure lightbox
CAS RN: 114915-14-9

Docetaxel intermediate

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250923 1g In stock Shanghai Inquiry
Batchno.20250819 5g Out of stock 5-7 business days Inquiry
  • Product code: LIND828154
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114915-14-9 / [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

docetaxel | Taxotere | Docetaxel anhydrous

Standard CAS: 114915-14-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114915-14-9
Multi CAS
Yes
Molecular Formula
C49H55Cl6NO18
Molecular Weight
1158.700000
Exact Mass
1157.152080
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)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C49H55Cl6NO18/c1-24-28(69-39(61)33(58)32(26-15-11-9-12-16-26)56-40(62)74-43(3,4)5)20-47(65)37(72-38(60)27-17-13-10-14-18-27)35-45(8,36(59)34(31(24)44(47,6)7)71-42(64)68-23-49(53,54)55)29(70-41(63)67-22-48(50,51)52)19-30-46(35,21-66-30)73-25(2)57/h9-18,28-30,32-35,37,58,65H,19-23H2,1-8H3,(H,56,62)/t28-,29-,30+,32-,33+,34+,35+,37-,45+,46-,47+/m0/s1
InChIKey
QTCVMFMWHTVJTQ-CCONUVRMSA-N
Synonyms
docetaxel Taxotere Docetaxel anhydrous Docetaxel Kabi Docetaxel Winthrop

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
18
H-bond donors
3
Molar refractivity
264.61
TPSA
255.05

LogP / Solubility

WLOGP
8.32
MLOGP
7.44
XLogP3
7.3
Consensus LogP
7.69
Log S (ESOL)
-11.59
Class (ESOL)
Insoluble
Log S (Ali)
-15.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.54
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)
-3.88

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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