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Jacoline

CAT: 0926-XJ161762-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-XJ161762-01Size:1 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
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
Molecular Formula
C18H27NO7
Molecular Weight
369.41 g/mol
Controlled
No

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
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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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