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2-Deacetyltaxuspine X

CAT: 0013-GTR19182639Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182639Size:5 mg
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Description
2-Deacetyltaxuspine X (CAS 259678-73-4) is a bioactive natural product used in life science research. It serves as a valuable chemical probe for in vitro studies investigating the mechanisms and structure-activity relationships of taxane-related compounds.
CAS Number
259678-73-4
Smiles
[H][C@]12C[C@H] (OC (C) =O) C (C) =C ([C@@] ([H]) (OC (C) =O) \C (OC (C) =O) =C (C) \[C@H] (C[C@H] (OC (=O) \C=C\c3ccccc3) C (COC (C) =O) =C[C@@H]1O) OC (C) =O) C2 (C) C |c:21, t:9|
Molecular Formula
C39H48O13
Molecular Weight
724.8
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Deacetyltaxuspine X

2-Deacetyltaxuspine X has been reported in Taxus cuspidata with data available.

CAS Number259678-73-4
PubChem CID137796453
IUPAC Name[7,9,10,13-tetraacetyloxy-4-(acetyloxymethyl)-2-hydroxy-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] 3-phenylprop-2-enoate
Molecular FormulaC39H48O13
Molecular Weight724.8
XLogP2.6
Topological Polar Surface Area178
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count52
Formal Charge0
Complexity1510
SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)COC(=O)C)OC(=O)C=CC3=CC=CC=C3)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C39H48O13/c1-21-32(48-24(4)41)18-30-31(45)17-29(20-47-23(3)40)34(52-35(46)16-15-28-13-11-10-12-14-28)19-33(49-25(5)42)22(2)37(50-26(6)43)38(51-27(7)44)36(21)39(30,8)9/h10-17,30-34,38,45H,18-20H2,1-9H3
InChIKey
QYFRCODLYCJJNA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Deacetyltaxuspine X
CAS: 259678-73-4
CID: 137796453
Formula: C39H48O13
MW: 724.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight724.8
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass724.30949158
Monoisotopic Mass724.30949158
Topological Polar Surface Area178 Ų
Heavy Atom Count52
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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