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Broussonetine A 10mg

CAT: 0628-A14618-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A14618-10Size:10 mg
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CAS Number
173220-07-0

Chemical Information

Broussonetine A

Broussonetine A has been reported in Broussonetia kazinoki with data available.

CAS Number173220-07-0
PubChem CID177262
IUPAC Name1-hydroxy-13-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-4-one
Molecular FormulaC24H45NO10
Molecular Weight507.6
XLogP-0.2
Topological Polar Surface Area189
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Heavy Atom Count35
Formal Charge0
Complexity597
SMILES
C(CCCCC1[C@H]([C@H]([C@H](N1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCCCC(=O)CCCO
InChI
InChI=1S/C24H45NO10/c26-12-8-10-15(29)9-6-4-2-1-3-5-7-11-16-23(19(30)17(13-27)25-16)35-24-22(33)21(32)20(31)18(14-28)34-24/h16-28,30-33H,1-14H2/t16?,17-,18-,19+,20-,21+,22-,23-,24+/m1/s1
InChIKey
LYIJINGICVFWEP-OWASOCSESA-N
Chemical Structure
2D Structure
2D structure of Broussonetine A
CAS: 173220-07-0
CID: 177262
Formula: C24H45NO10
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP3-0.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Exact Mass507.30434663
Monoisotopic Mass507.30434663
Topological Polar Surface Area189 Ų
Heavy Atom Count35
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes