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1-Hydroxybaccatin I

CAT: 0013-GTR19155343-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155343-02Size:500 mg
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Description
1-Hydroxybaccatin I possesses significant antinociceptive activity against p- benzoquinone-induced abdominal contractions.
CAS Number
30244-37-2
Purity
>98% (HPLC)
Smiles
CC (C) (C (C1) (C (C (C2 (C (CC3OC (C) =O) OC (C) =O) OC2) C3 (C) C (C2OC (C) =O) OC (C) =O) OC (C) =O) O) C2=C (C) C1OC (C) =O
Molecular Formula
C32H44O14
Molecular Weight
652.68
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

(2',5',9',10',13'-Pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl) acetate

1-Hydroxybaccatin I has been reported in Taxus wallichiana with data available.

CAS Number30244-37-2
PubChem CID433455
IUPAC Name(2',5',9',10',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl) acetate
Molecular FormulaC32H44O14
Molecular Weight652.7
XLogP0.6
Topological Polar Surface Area191
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1370
SMILES
CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3
InChIKey
LUTPIRPNUNHFEV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2',5',9',10',13'-Pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl) acetate
CAS: 30244-37-2
CID: 433455
Formula: C32H44O14
MW: 652.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.7
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass652.27310607
Monoisotopic Mass652.27310607
Topological Polar Surface Area191 Ų
Heavy Atom Count46
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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