Paclitaxel (Taxol)

CAT: 0607-A4393-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0607-A4393-100Size:100 mg

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Description

Antineoplastic agent

CAS Number

33069-62-4

Sequence

Taxol

Field of Research

Ubiquitination Proteasome Autophagy Cell Cycle Checkpoint Microtubule Tubulin Cell Cycle Checkpoint Mitotic

Purity

0.9992

Form

A solid

Solubility

≥85.6 mg/mL in DMSO; insoluble in H2O; ≥31.6 mg/mL in EtOH with ultrasonic

Smiles

O=C(N[C@H]([C@H](C(O[C@H]1C[C@]2(O)C(C)(C)C([C@@H](OC(C)=O)C([C@@]3(C)[C@]([C@@](CO4)(OC(C)=O)[C@H]4C[C@@H]3O)([H])[C@@H]2OC(C5=CC=CC=C5)=O)=O)=C1C)=O)O)C6=CC=CC=C6)C7=CC=CC=C7

Molecular Formula

C47H51NO14

Molecular Weight

853.91

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

Chemical Information

Paclitaxel

Paclitaxel can cause developmental toxicity, female reproductive toxicity and male reproductive toxicity according to state or federal government labeling requirements.

CAS Number	33069-62-4
PubChem CID	36314
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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
Molecular Formula	C47H51NO14
Molecular Weight	853.9
XLogP	2.5
Topological Polar Surface Area	221
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	14
Heavy Atom Count	62
Formal Charge	0
Complexity	1790

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)O)C)OC(=O)C

InChI

InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

InChIKey

RCINICONZNJXQF-MZXODVADSA-N

Chemical Structure

2D Structure

CAS: 33069-62-4

CID: 36314

Formula: C47H51NO14

MW: 853.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	853.9
XLogP3	2.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	14
Exact Mass	853.33095530
Monoisotopic Mass	853.33095530
Topological Polar Surface Area	221 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1790
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TXD01	Paclitaxel (Taxol)
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A10689-50	Paclitaxel (Taxol) 50mg
A10689-1000	Paclitaxel (Taxol) 1g
A10689-500	Paclitaxel (Taxol) 500mg
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Paclitaxel (Taxol)

Chemical Information

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