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CAS 114977-28-5 Docetaxel molecular structure lightbox
CAS RN: 114977-28-5

Docetaxel

  • Product code: SSC-014669
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114977-28-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
5g >97% 1 In Stock Shanghai Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

114977-28-5 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Docetaxol | [4-Acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | C43H53NO14

Standard CAS: 114977-28-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
114977-28-5
Multi CAS
Yes
Molecular Formula
C43H53NO14
Molecular Weight
807.900000
Exact Mass
807.346605
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)O)C)O
InChI
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Synonyms
Docetaxol [4-Acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate C43H53NO14 SCHEMBL21465719 CHEBI:93763

Physical Properties

Melting Point
232 °C
Physical Description
Solid
State
Solid
Storage Conditions
Store between 2 °C and 25 °C (36 °F and 77 °F). Retain in the original package to protect from light. Freezing does not adversely affect the product.

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
5
Molar refractivity
203.6
TPSA
224.45

LogP / Solubility

WLOGP
3.26
MLOGP
2.94
XLogP3
1.6
Consensus LogP
2.6
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.58
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)
-5.33

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (64.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H341 (85.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H351 (21.4%): Suspected of causing cancer [Warning Carcinogenicity] H360 (35.7%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P260, P263, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P405, and P501

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