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Cyclocarioside F

CAT: 0931-TN7661-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7661-01Size:10 mg
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CAS Number
1403937-43-8
Bioactivity
Cyclocarioside F is a triterpenoid derived from the leaves of Cyclocarya paliurus [1].
Smiles
C[C@@]12[C@]([C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)C[C@]4([C@@]1(C)CC[C@@H](C(C)=C)[C@@]4(CCC(O)=O)C)[H])([C@@]([C@@](C/C=C/C(OC)(C)C)(C)O)(CC2)[H])[H]
Molecular Formula
C36H60O9
Molecular Weight
636.86
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cyclocarioside F
CAS Number1403937-43-8
PubChem CID168679794
IUPAC Name3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Molecular FormulaC36H60O9
Molecular Weight636.9
XLogP4.6
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count45
Formal Charge0
Complexity1120
SMILES
CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)C[C@H]([C@H]3[C@]2(CC[C@@H]3[C@](C)(C/C=C/C(C)(C)OC)O)C)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)C
InChI
InChI=1S/C36H60O9/c1-21(2)22-11-17-34(6)26(33(22,5)16-13-27(38)39)19-25(45-31-30(41)29(40)24(37)20-44-31)28-23(12-18-35(28,34)7)36(8,42)15-10-14-32(3,4)43-9/h10,14,22-26,28-31,37,40-42H,1,11-13,15-20H2,2-9H3,(H,38,39)/b14-10+/t22-,23-,24-,25+,26+,28-,29-,30+,31-,33-,34+,35+,36-/m0/s1
InChIKey
VZGHPHPIUHPPHY-ZQKYYEOOSA-N
Chemical Structure
2D Structure
2D structure of Cyclocarioside F
CAS: 1403937-43-8
CID: 168679794
Formula: C36H60O9
MW: 636.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight636.9
XLogP34.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass636.42373349
Monoisotopic Mass636.42373349
Topological Polar Surface Area146 Ų
Heavy Atom Count45
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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