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Jaconine

CAT: 1299-RM-J535002-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-J535002-04Size:100 mg
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CAS Number
480-75-1
Synonyms
(3R,5R,6S,9a1R,14aR) -3- ((R) -1-chloroethyl) -3,6-dihydroxy-5,6-dimethyl-3,4,5,6,9,9a1,11,13,14,14a-decahydro-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione
Molecular Formula
C18H26ClNO6
Molecular Weight
387.86
Target Alternative Name
Jaconine
Product Name Synonym
(3R,5R,6S,9a1R,14aR) -3- ((R) -1-chloroethyl) -3,6-dihydroxy-5,6-dimethyl-3,4,5,6,9,9a1,11,13,14,14a-decahydro-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione

Chemical Information

Jaconine

Jaconine is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has a role as a Jacobaea metabolite. It is a diol, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid, a tertiary amino compound and a macrocyclic lactone. It is functionally related to a jacoline.

CAS Number480-75-1
PubChem CID5351515
IUPAC Name(1R,4R,6R,7R,17R)-4-[(1R)-1-chloroethyl]-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Molecular FormulaC18H26ClNO6
Molecular Weight387.9
XLogP0.6
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity639
SMILES
C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)Cl)O
InChI
InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
InChIKey
CKPJPJSVQMEGBC-YLFNNMARSA-N
Chemical Structure
2D Structure
2D structure of Jaconine
CAS: 480-75-1
CID: 5351515
Formula: C18H26ClNO6
MW: 387.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.9
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass387.1448652
Monoisotopic Mass387.1448652
Topological Polar Surface Area96.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
RM-J535001-01Jacoline
RM-J005002-01Jacobine Impurity 2
RM-J535003-01Jacoline N-oxide
RM-J005001-01Jacobine Impurity 1

Alternative Products

CatalogName
TN4346-01Jaconine
MBS5781828Jaconine hydrochloride
HY-124154AJaconine (hydrochloride)

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