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Isoline

CAT: 0926-FBA00036-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FBA00036-01Size:50 mg
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CAS Number
30000-36-3
MDL Number
MFCD22479210
Smiles
CN1C (=O) C (=CNC1=O) N
Molecular Formula
C20H29NO7
Molecular Weight
395.40 g/mol
Controlled
No

Chemical Information

Isoline

Isoline has been reported in Senecio ruwenzoriensis with data available.

CAS Number30000-36-3
PubChem CID185716
IUPAC Name[(1R,4R,6R,7S,17R)-4-ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
Molecular FormulaC20H29NO7
Molecular Weight395.4
XLogP1
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity705
SMILES
CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O
InChI
InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1
InChIKey
IYLGZMTXKJYONK-ACLXAEORSA-N
Chemical Structure
2D Structure
2D structure of Isoline
CAS: 30000-36-3
CID: 185716
Formula: C20H29NO7
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass395.19440226
Monoisotopic Mass395.19440226
Topological Polar Surface Area102 Ų
Heavy Atom Count28
Formal Charge0
Complexity705
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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