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Hexanorcucurbitacin D

CAT: 0931-T82207-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82207-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29065-05-2
Target
FXR
Related Pathways
Metabolism
Bioactivity
Hexanorcucurbitacin D, a cucurbitacin, is extractable from the roots of Trichosanthes cucumeroides and is utilized in cardiovascular disease (CVD) research [1].
Smiles
C[C@]12[C@]3([C@](C)([C@]4(C(=CC3)C(C)(C)C(=O)[C@@H](O)C4)[H])C(=O)C[C@]1(C)[C@@H](C(C)=O)[C@H](O)C2)[H]
Molecular Formula
C24H34O5
Molecular Weight
402.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

hexanorcucurbitacin D

hexanorcucurbitacin D has been reported in Neoalsomitra integrifoliola, Neoalsomitra clavigera, and other organisms with data available.

CAS Number29065-05-2
PubChem CID45272227
IUPAC Name(2S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Molecular FormulaC24H34O5
Molecular Weight402.5
XLogP2
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity840
SMILES
CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O
InChI
InChI=1S/C24H34O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14-17,19,26-27H,8-11H2,1-6H3/t14-,15+,16-,17+,19+,22+,23-,24+/m1/s1
InChIKey
DBGQLXXAKKEGFX-KFUQAJKQSA-N
Chemical Structure
2D Structure
2D structure of hexanorcucurbitacin D
CAS: 29065-05-2
CID: 45272227
Formula: C24H34O5
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass402.24062418
Monoisotopic Mass402.24062418
Topological Polar Surface Area91.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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