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Geraniin

CAT: 0127-BUP07869-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07869-01Size:1 mg
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CAS Number
60976-49-0
Purity
=95%
Smiles
Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]3[C@H]2OC(=O)C2=CC(=O)C4(O)Oc5c(O)c(O)cc(c5C2C4(O)O)C(=O)O[C@H]13

Chemical Information

Geraniin

Geraniin is a tannin.

CAS Number60976-49-0
PubChem CID3001497
IUPAC Name[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate
Molecular FormulaC41H28O27
Molecular Weight952.6
XLogP-0.6
Topological Polar Surface Area450
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count27
Rotatable Bond Count3
Heavy Atom Count68
Formal Charge0
Complexity2080
SMILES
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1
InChIKey
JQQBXPCJFAKSPG-SVYIMCMUSA-N
Chemical Structure
2D Structure
2D structure of Geraniin
CAS: 60976-49-0
CID: 3001497
Formula: C41H28O27
MW: 952.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight952.6
XLogP3-0.6
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count27
Rotatable Bond Count3
Exact Mass952.08179561
Monoisotopic Mass952.08179561
Topological Polar Surface Area450 Ų
Heavy Atom Count68
Formal Charge0
Complexity2080
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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