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Convallagenin B

CAT: 0804-HY-N9855Size: 1 EachDry Ice: NoHazardous: No
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Description
Convallagenin B is a natural product[1].
CAS Number
17934-59-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/convallagenin-b.html
Smiles
C[C@@]12[C@]3([H])[C@@](C[C@@]1([H])[C@@]4([H])[C@]([C@@]5([C@](CC4)([C@H]([C@H](C[C@H]5O)O)O)O)C)([H])CC2)([H])O[C@]6(CC[C@@H](CO6)C)[C@H]3C
Molecular Formula
C27H44O6
Molecular Weight
464.63
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Convallagenin B

Convallagenin. B is a triterpenoid.

CAS Number17934-59-7
PubChem CID12303876
IUPAC Name(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol
Molecular FormulaC27H44O6
Molecular Weight464.6
XLogP3.1
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count33
Formal Charge0
Complexity805
SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
FLDVFDQHJBXYFP-PBVSVCIJSA-N
Chemical Structure
2D Structure
2D structure of Convallagenin B
CAS: 17934-59-7
CID: 12303876
Formula: C27H44O6
MW: 464.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.6
XLogP33.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass464.31378912
Monoisotopic Mass464.31378912
Topological Polar Surface Area99.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity805
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5787436Convallagenin B

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