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Neolancerin

CAT: 0127-BUP01778-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01778-01Size:1 mg
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CAS Number
117221-65-5
Purity
=98%
Smiles
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O

Chemical Information

Neolancerin

Neolancerin has been reported in Gentiana thunbergii, Hypericum sampsonii, and Gentiana pseudoaquatica with data available.

CAS Number117221-65-5
PubChem CID92029590
IUPAC Name1,3,7-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Molecular FormulaC19H18O10
Molecular Weight406.3
XLogP0
Topological Polar Surface Area177
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity616
SMILES
C1=CC2=C(C=C1O)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C19H18O10/c20-5-11-15(24)17(26)18(27)19(29-11)12-8(22)4-10-13(16(12)25)14(23)7-3-6(21)1-2-9(7)28-10/h1-4,11,15,17-22,24-27H,5H2/t11-,15-,17+,18-,19+/m1/s1
InChIKey
KRCBALDMBZQTIQ-ZJKJAXBQSA-N
Chemical Structure
2D Structure
2D structure of Neolancerin
CAS: 117221-65-5
CID: 92029590
Formula: C19H18O10
MW: 406.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.3
XLogP30
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass406.08999677
Monoisotopic Mass406.08999677
Topological Polar Surface Area177 Ų
Heavy Atom Count29
Formal Charge0
Complexity616
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5788993Neolancerin

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