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Erythrodiol 3-palmitate

CAT: 0931-TN4011Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4011Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19833-13-7
Target
Others
Related Pathways
Others
Bioactivity
Erythrodiol 3-palmitate has antitumor activity, it inhibited the proliferation of K562 cells with the inhibition rate of 47% at 100 ug/mL.
Smiles
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(CO)CC[C@@]32C)C1(C)C
Molecular Formula
C46H80O3
Molecular Weight
681.13
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Erythrodiol 3-palmitate

Erythrodiol 3-palmitate is a triterpenoid.

CAS Number19833-13-7
PubChem CID15922574
IUPAC Name[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
Molecular FormulaC46H80O3
Molecular Weight681.1
XLogP15.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count17
Heavy Atom Count49
Formal Charge0
Complexity1140
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C
InChI
InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3/t36-,37-,38+,39-,43-,44+,45+,46+/m0/s1
InChIKey
ZOXWEJMCUKRYDD-XCNRMXNJSA-N
Chemical Structure
2D Structure
2D structure of Erythrodiol 3-palmitate
CAS: 19833-13-7
CID: 15922574
Formula: C46H80O3
MW: 681.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.1
XLogP315.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count17
Exact Mass680.61074641
Monoisotopic Mass680.61074641
Topological Polar Surface Area46.5 Ų
Heavy Atom Count49
Formal Charge0
Complexity1140
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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