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Ortataxel

CAT: 0926-LHA34823-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-LHA34823-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
186348-23-2
Smiles
CC1=C2C (C (=O) C3 (C (CC4C (C3C (C5 (C2 (C) C) C (C1OC (=O) C (C (CC (C) C) NC (=O) OC (C) (C) C) O) OC (=O) O5) OC (=O) C6=CC=CC=C6) (CO4) OC (=O) C) O) C) OC (=O) C
Molecular Formula
C44H57NO17
Molecular Weight
871.9 g/mol
Controlled
No

Chemical Information

Ortataxel

Ortataxel has been used in trials studying the treatment of Lymphoma, Lung Cancer, Glioblastoma, and Kidney Cancer.

CAS Number186348-23-2
PubChem CID6918412
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
Molecular FormulaC44H57NO17
Molecular Weight871.9
XLogP3.7
Topological Polar Surface Area246
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Heavy Atom Count62
Formal Charge0
Complexity1880
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]5(C2(C)C)[C@H]([C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1
InChIKey
BWKDAMBGCPRVPI-ZQRPHVBESA-N
Chemical Structure
2D Structure
2D structure of Ortataxel
CAS: 186348-23-2
CID: 6918412
Formula: C44H57NO17
MW: 871.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight871.9
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Exact Mass871.36264935
Monoisotopic Mass871.36264935
Topological Polar Surface Area246 Ų
Heavy Atom Count62
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-16371Ortataxel

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