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16α-Hydroxydehydrotrametenolic acid

CAT: 0931-TN1083-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN1083-01Size:1 mg
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CAS Number
176390-66-2
Target
Others
Related Pathways
Others
Purity
0.9946
Bioactivity
16α-Hydroxydehydrotrametenolic acid (16alpha-Hydroxydehydrotrametenolic acid) is a triterpene acid found in Poria cocos, which is associated with diuretic effects and can be used to study breast cancer.
Smiles
C[C@]12[C@@](C)([C@@]([C@@H](CCC=C(C)C)C(O)=O)([C@H](O)C1)[H])CC=C3C2=CC[C@@]4([C@]3(C)CC[C@H](O)C4(C)C)[H]
Molecular Formula
C30H46O4
Molecular Weight
470.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

16alpha-Hydroxydehydrotrametenolic acid

16alpha-Hydroxydehydrotrametenolic acid has been reported in Wolfiporia cocos with data available.

CAS Number176390-66-2
PubChem CID10743008
IUPAC Name(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Molecular FormulaC30H46O4
Molecular Weight470.7
XLogP5.8
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity937
SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C
InChI
InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-25,31-32H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1
InChIKey
XSLKAKROJKMHIT-WIUKAADNSA-N
Chemical Structure
2D Structure
2D structure of 16alpha-Hydroxydehydrotrametenolic acid
CAS: 176390-66-2
CID: 10743008
Formula: C30H46O4
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass470.33960994
Monoisotopic Mass470.33960994
Topological Polar Surface Area77.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity937
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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