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10-O-Methylprotosappanin B

CAT: 0931-TN5673-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-TN5673-01Size:1 mL - 10 mM (in DMSO)
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CAS Number
111830-77-4
Target
Others
Related Pathways
Others
Bioactivity
10-O-Methylprotosappanin B, a natural product of Caesalpinia (Fabaceae), has the catalog number TN5673 and the CAS number 111830-77-4. It can be used as a reference standard.
Smiles
OC=1C=CC2=C(OCC(O)(CO)CC3=CC(OC)=C(O)C=C23)C1
Molecular Formula
C17H18O6
Molecular Weight
318.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

10-O-Methylprotosappanin B
CAS Number111830-77-4
PubChem CID5319768
IUPAC Name10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol
Molecular FormulaC17H18O6
Molecular Weight318.32
XLogP1.3
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity405
SMILES
COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)O)O
InChI
InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3
InChIKey
MPBIWBGTEYMVRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 10-O-Methylprotosappanin B
CAS: 111830-77-4
CID: 5319768
Formula: C17H18O6
MW: 318.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.32
XLogP31.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass318.11033829
Monoisotopic Mass318.11033829
Topological Polar Surface Area99.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity405
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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