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Larotaxel 1mg

CAT: 0628-A18531-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A18531-1Size:1 mg
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CAS Number
156294-36-9

Chemical Information

Larotaxel

Larotaxel has been used in trials studying the treatment of Cancer, Metastases, Breast Cancer, Breast Neoplasms, and Pancreatic Neoplasms, among others.

CAS Number156294-36-9
PubChem CID6918260
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
Molecular FormulaC45H53NO14
Molecular Weight831.9
XLogP2.7
Topological Polar Surface Area210
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count60
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
InChI
InChI=1S/C45H53NO14/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)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1
InChIKey
DXOJIXGRFSHVKA-BZVZGCBYSA-N
Chemical Structure
2D Structure
2D structure of Larotaxel
CAS: 156294-36-9
CID: 6918260
Formula: C45H53NO14
MW: 831.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight831.9
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass831.34660536
Monoisotopic Mass831.34660536
Topological Polar Surface Area210 Ų
Heavy Atom Count60
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 Count1
Compound Is CanonicalizedYes

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