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Rocagloic acid

CAT: 0931-T78475-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T78475-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
190385-15-0
Target
Others
Related Pathways
Others
Bioactivity
Rocagloic acid, a rocaglamide derivative sourced from Aglaia elliptifolia fruit, exhibits significant cytotoxicity [1].
Smiles
O[C@]12[C@]([C@@H]([C@@H](C(O)=O)[C@H]1O)C3=CC=CC=C3)(OC=4C2=C(OC)C=C(OC)C4)C5=CC=C(OC)C=C5
Molecular Formula
C27H26O8
Molecular Weight
478.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rocagloic Acid

Rocagloic Acid has been reported in Aglaia elliptifolia, Aglaia spectabilis, and other organisms with data available.

CAS Number190385-15-0
PubChem CID10322821
IUPAC Name(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
Molecular FormulaC27H26O8
Molecular Weight478.5
XLogP2.9
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity762
SMILES
COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1
InChIKey
HLORMQRMDNZHJH-PXIJUOARSA-N
Chemical Structure
2D Structure
2D structure of Rocagloic Acid
CAS: 190385-15-0
CID: 10322821
Formula: C27H26O8
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass478.16276778
Monoisotopic Mass478.16276778
Topological Polar Surface Area115 Ų
Heavy Atom Count35
Formal Charge0
Complexity762
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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