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Larotaxel dihydrate

CAT: 0931-T25631Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25631Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
192573-38-9
Target
Others, Microtubule Associated
Related Pathways
Others, Cytoskeletal Signaling
Bioactivity
Larotaxel dihydrate possesses antineoplastic activity.
Smiles
O=C1[C@@]23[C@@]([C@@H]([C@]4(C(C)(C([C@H]1OC(C)=O)=C([C@H](C4)OC([C@H](O)[C@H](C5=CC=CC=C5)NC(OC(C)(C)C)=O)=O)C)C)O)OC(C6=CC=CC=C6)=O)([H])[C@]7([C@@](OC7)([H])C[C@]2([H])C3)OC(C)=O.O.O
Molecular Formula
C45H57NO16
Molecular Weight
867.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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