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Karenin

CAT: 0931-T32361Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T32361Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
165171-15-3
Target
Others
Related Pathways
Others
Bioactivity
Karenin is a bioactive chemical.
Smiles
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(COC(=O)\C=C/c5ccc(O)cc5)CC[C@@]34C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C
Molecular Formula
C39H54O6
Molecular Weight
618.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Karenin

(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid has been reported in Cnidium monnieri and Nerium oleander with data available.

CAS Number165171-15-3
PubChem CID6440661
IUPAC Name(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
Molecular FormulaC39H54O6
Molecular Weight618.8
XLogP8.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count45
Formal Charge0
Complexity1230
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)COC(=O)/C=C\C6=CC=C(C=C6)O
InChI
InChI=1S/C39H54O6/c1-24-15-20-38(23-45-32(42)14-9-26-7-10-27(40)11-8-26)21-22-39(34(43)44)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9-/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39-/m1/s1
InChIKey
AMRCFELIZUVBKY-APYUJPLLSA-N
Chemical Structure
2D Structure
2D structure of Karenin
CAS: 165171-15-3
CID: 6440661
Formula: C39H54O6
MW: 618.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.8
XLogP38.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass618.39203944
Monoisotopic Mass618.39203944
Topological Polar Surface Area104 Ų
Heavy Atom Count45
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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