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Austalide B

CAT: 0931-T124176-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T124176-01Size:1 mg
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CAS Number
81543-02-4
Target
Others
Related Pathways
Others
Bioactivity
Austalide B is a useful organic compound for research related to life sciences. The catalog number is T124176 and the CAS number is 81543-02-4.
Smiles
[H][C@]12Cc3c(OC)c4C(=O)OCc4c(C)c3O[C@@]1(C)C[C@@H](O)[C@]13O[C@@](CC[C@]21C)(OC)OC3(C)C
Molecular Formula
C26H34O8
Molecular Weight
474.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3S,5aR,6R,7aS,14aR,14bR)-1,2,3,6,7,7a,10,14,14a,14b-Decahydro-6-hydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-5H-3,5a-epoxy-12H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one

Austalide B is a member of xanthenes.

CAS Number81543-02-4
PubChem CID157978
IUPAC Name(1R,2R,4S,16R,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one
Molecular FormulaC26H34O8
Molecular Weight474.5
XLogP2.8
Topological Polar Surface Area92.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity892
SMILES
CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@H]([C@@]56[C@@]([C@H]4C3)(CC[C@@](O5)(OC6(C)C)OC)C)O)C)OC
InChI
InChI=1S/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3/t16-,17-,23-,24+,25+,26-/m1/s1
InChIKey
ZVFMDVFPBVFGPG-BLQNBILZSA-N
Chemical Structure
2D Structure
2D structure of (3S,5aR,6R,7aS,14aR,14bR)-1,2,3,6,7,7a,10,14,14a,14b-Decahydro-6-hydroxy-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-5H-3,5a-epoxy-12H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one
CAS: 81543-02-4
CID: 157978
Formula: C26H34O8
MW: 474.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.5
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass474.22536804
Monoisotopic Mass474.22536804
Topological Polar Surface Area92.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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