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10-O-Methylprotosappanin B

CAT: 0013-GTR19180009-01Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19180009-01Size:1 ml x 10 mM (in DMSO)
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Description
10-O-Methylprotosappanin B is a protosaponin analog isolated from Haematococcus brasiliensis. This small molecule is utilized in phytochemical research and has been investigated in vitro for its potential bioactive properties, serving as a reference standard in natural product studies.
CAS Number
111830-77-4
Smiles
OC=1C=CC2=C (OCC (O) (CO) CC3=CC (OC) =C (O) C=C23) C1
Molecular Formula
C17H18O6
Molecular Weight
318.32
Storage Conditions
-20°C
Notes
For research use only.

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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