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Pyrroside B

CAT: 0926-REA27135-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-REA27135-01Size:10 mg
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CAS Number
116271-35-3
MDL Number
MFCD26406144
Smiles
C1C (OC2=CC (=CC (=C2C1=O) O) OC3C (C (C (C (O3) COC4C (C (CO4) (CO) O) O) O) O) O) C5=CC=C (C=C5) O
Molecular Formula
C26H30O14
Molecular Weight
566.5 g/mol
Controlled
No

Chemical Information

Pyrroside B

Pyrroside B has been reported in Pyrrosia linearifolia with data available.

CAS Number116271-35-3
PubChem CID101254151
IUPAC Name(2S)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Molecular FormulaC26H30O14
Molecular Weight566.5
XLogP-1.2
Topological Polar Surface Area225
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity868
SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C26H30O14/c27-9-26(35)10-37-25(23(26)34)36-8-18-20(31)21(32)22(33)24(40-18)38-13-5-14(29)19-15(30)7-16(39-17(19)6-13)11-1-3-12(28)4-2-11/h1-6,16,18,20-25,27-29,31-35H,7-10H2/t16-,18+,20+,21-,22+,23-,24+,25+,26+/m0/s1
InChIKey
NWNGXQLQGVWVHC-URWLGXSFSA-N
Chemical Structure
2D Structure
2D structure of Pyrroside B
CAS: 116271-35-3
CID: 101254151
Formula: C26H30O14
MW: 566.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.5
XLogP3-1.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass566.16355563
Monoisotopic Mass566.16355563
Topological Polar Surface Area225 Ų
Heavy Atom Count40
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TBW00557Pyrroside B

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