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Larotaxel (dihydrate)

CAT: 0804-HY-125374ASize: 1 EachDry Ice: NoHazardous: No
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Description
Larotaxel (dihydrate) (XRP9881 (dihydrate) ), a new taxane compound prepared by partial synthesis from 10-deacetyl baccatin III, is active against tumors[1].
CAS Number
192573-38-9
Product Name Alternative
XRP9881 (dihydrate)
UNSPSC
12352005
Hazard Statement
H301-H311-H319-H341-H360-H362-H372
Target
Microtubule/Tubulin
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Cytoskeleton
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/larotaxel-dihydrate.html
Solubility
10 mM in DMSO
Smiles
O=C([C@]1([H])OC(C)=O)[C@@]23[C@@]([C@@H]([C@@]4(O)C(C)(C)C1=C([C@H](OC([C@H](O)[C@H](C5=CC=CC=C5)NC(OC(C)(C)C)=O)=O)C4)C)OC(C6=CC=CC=C6)=O)([H])[C@]7([C@@](OC7)([H])C[C@@H]2C3)OC(C)=O.O.O
Molecular Formula
C45H57NO16
Molecular Weight
867.93
Precautions
P260-P263-P264-P270-P280-P302+P352-P305+P351+P338-P330-P361+P364-P405-P501
References & Citations
[1]Liang X, et al. Degradation kinetics of larotaxel and identification of its degradation products in alkaline condition. J Pharm Anal. 2017;7 (2) :118-122.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 3

Chemical Information

Larotaxel dihydrate
CAS Number192573-38-9
PubChem CID6918259
IUPAC Name[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;dihydrate
Molecular FormulaC45H57NO16
Molecular Weight867.9
Topological Polar Surface Area212
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Heavy Atom Count62
Formal Charge0
Complexity1790
SMILES
CC1=C2[C@H](C(=O)[C@]34C[C@H]3C[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(=O)C.O.O
InChI
InChI=1S/C45H53NO14.2H2O/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48;;/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53);2*1H2/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-;;/m1../s1
InChIKey
SEFGUGYLLVNFIJ-QDRLFVHASA-N
Chemical Structure
2D Structure
2D structure of Larotaxel dihydrate
CAS: 192573-38-9
CID: 6918259
Formula: C45H57NO16
MW: 867.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight867.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Exact Mass867.36773473
Monoisotopic Mass867.36773473
Topological Polar Surface Area212 Ų
Heavy Atom Count62
Formal Charge0
Complexity1790
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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