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Neriifolin

CAT: 0926-AAA46607-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA46607-01Size:25 mg
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CAS Number
466-07-9
Smiles
CC1C (C (C (C (O1) OC2CCC3 (C (C2) CCC4C3CCC5 (C4 (CCC5C6=CC (=O) OC6) O) C) C) O) OC) O
Molecular Formula
C30H46O8
Molecular Weight
534.7 g/mol
Controlled
No

Chemical Information

Neriifolin

Neriifolin is a cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has a role as a toxin, a cardiotonic drug and a neuroprotective agent. It is functionally related to a digitoxigenin.

CAS Number466-07-9
PubChem CID441867
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC30H46O8
Molecular Weight534.7
XLogP2.1
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity968
SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O
InChI
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
InChIKey
VPUNMTHWNSJUOG-BAOINKAISA-N
Chemical Structure
2D Structure
2D structure of Neriifolin
CAS: 466-07-9
CID: 441867
Formula: C30H46O8
MW: 534.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.7
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass534.31926842
Monoisotopic Mass534.31926842
Topological Polar Surface Area115 Ų
Heavy Atom Count38
Formal Charge0
Complexity968
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA2939-10Neriifolin
HY-N160517α-Neriifolin
sc-478140A17β-Neriifolin
MBS576127717alpha-Neriifolin
TRC-N390105-5MG17beta-Neriifolin

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