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Erythrodiol diacetate

CAT: 0931-T82442-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82442-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1896-77-1
Target
Others
Related Pathways
Others
Bioactivity
Erythrodiol diacetate (Compound 4) is a triterpenoid derived from the stem bark of *Erythrina eriotriocha* [1].
Smiles
C(OC(C)=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](OC(C)=O)CC5)[H])[H])(CC(C)(C)CC2)[H]
Molecular Formula
C34H54O4
Molecular Weight
526.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Erythrodiol diacetate

Erythrodiol diacetate has been reported in Trichosanthes ovigera, Trichosanthes cucumeroides, and other organisms with data available.

CAS Number1896-77-1
PubChem CID21633449
IUPAC Name[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
Molecular FormulaC34H54O4
Molecular Weight526.8
XLogP8.7
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity1020
SMILES
CC(=O)OC[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]1CC(CC2)(C)C)C
InChI
InChI=1S/C34H54O4/c1-22(35)37-21-34-18-16-29(3,4)20-25(34)24-10-11-27-31(7)14-13-28(38-23(2)36)30(5,6)26(31)12-15-33(27,9)32(24,8)17-19-34/h10,25-28H,11-21H2,1-9H3/t25-,26-,27+,28-,31-,32+,33+,34+/m0/s1
InChIKey
DGYMSRDXTBOSQL-HYOGYQTGSA-N
Chemical Structure
2D Structure
2D structure of Erythrodiol diacetate
CAS: 1896-77-1
CID: 21633449
Formula: C34H54O4
MW: 526.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.8
XLogP38.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass526.40221020
Monoisotopic Mass526.40221020
Topological Polar Surface Area52.6 Ų
Heavy Atom Count38
Formal Charge0
Complexity1020
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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