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Complanatin I

CAT: 0931-T82690-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82690-01Size:5 mg
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CAS Number
138505-45-0
Bioactivity
Complanatin I, a natural product, is isolated from Astragalus complanatus [1].
Smiles
O=C(OC1C(O)C(O)C(OC1OC=2C=CC(=CC2)C=3OC4=CC(OC)=CC(O)=C4C(=O)C3OC5OC(CO)C(O)C(O)C5O)CO)C=C(C=CC6(O)C7(OCC6(C)CC(O)C7)C)C
Molecular Formula
C43H52O20
Molecular Weight
888.86
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Complanatin I
CAS Number138505-45-0
PubChem CID171370379
IUPAC Name[(3S,4R,5R,6S)-4,5-dihydroxy-2-[4-[5-hydroxy-7-methoxy-4-oxo-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] (2E,4E)-5-[(1R,3S,5S,8R)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
Molecular FormulaC43H52O20
Molecular Weight888.9
XLogP0.9
Topological Polar Surface Area310
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count13
Heavy Atom Count63
Formal Charge0
Complexity1750
SMILES
C/C(=C\C(=O)O[C@H]1[C@@H]([C@H]([C@@H](OC1OC2=CC=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)OC5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)CO)O)O)/C=C/[C@]6([C@@]7(C[C@@H](C[C@@]6(OC7)C)O)C)O
InChI
InChI=1S/C43H52O20/c1-19(9-10-43(55)41(2)14-21(46)15-42(43,3)57-18-41)11-28(48)62-38-34(53)31(50)27(17-45)61-40(38)58-22-7-5-20(6-8-22)36-37(63-39-35(54)33(52)30(49)26(16-44)60-39)32(51)29-24(47)12-23(56-4)13-25(29)59-36/h5-13,21,26-27,30-31,33-35,38-40,44-47,49-50,52-55H,14-18H2,1-4H3/b10-9+,19-11+/t21-,26-,27-,30-,31-,33+,34+,35-,38-,39?,40?,41+,42-,43+/m0/s1
InChIKey
PUGHVEFZEJLZSW-LTXLENDNSA-N
Chemical Structure
2D Structure
2D structure of Complanatin I
CAS: 138505-45-0
CID: 171370379
Formula: C43H52O20
MW: 888.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight888.9
XLogP30.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count13
Exact Mass888.30519404
Monoisotopic Mass888.30519404
Topological Polar Surface Area310 Ų
Heavy Atom Count63
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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