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Jacoline

CAT: 1299-RM-J535001-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-J535001-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
480-76-2
Synonyms
(3R,5R,6S,9a1R,14aR) -3,6-dihydroxy-3- ((R) -1-hydroxyethyl) -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
C18H27NO7
Molecular Weight
369.41
Target Alternative Name
Jacoline
Product Name Synonym
(3R,5R,6S,9a1R,14aR) -3,6-dihydroxy-3- ((R) -1-hydroxyethyl) -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

Jacoline

jacoline has been reported in Crassocephalum crepidioides, Crotalaria micans, and other organisms with data available.

CAS Number480-76-2
PubChem CID12096664
IUPAC Name(1R,4R,6R,7S,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Molecular FormulaC18H27NO7
Molecular Weight369.4
XLogP-0.1
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity635
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)O)O
InChI
InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17+,18-/m1/s1
InChIKey
FMWJEBGSMAOQNN-MCCFIOHQSA-N
Chemical Structure
2D Structure
2D structure of Jacoline
CAS: 480-76-2
CID: 12096664
Formula: C18H27NO7
MW: 369.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.4
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass369.17875220
Monoisotopic Mass369.17875220
Topological Polar Surface Area117 Ų
Heavy Atom Count26
Formal Charge0
Complexity635
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

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