1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate

2.1.2 InChI

InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15?,16-,17+,18+/m0/s1

2.1.3 InChI Key

ZTDFZLVUIVPZDU-VANIYDICSA-N

2.1.4 Canonical SMILES

CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO

2.1.5 Isomeric SMILES

C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)/CO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Cnicin

2.2.2 Depositor-Supplied Synonyms

1. Cnicin

2. 24394-09-0

3. [(3ar,4s,6e,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3r)-3,4-dihydroxy-2-methylidenebutanoate

4. [(3ar,4s,6e,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate

5. Schembl188673

6. Megxp0_000585

7. Acon1_000201

8. Mfcd00075707

9. Ncgc00385206-01

10. (3ar,4s,6z,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆O₇
Molecular Weight	378.4 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	378.16785316 g/mol
Monoisotopic Mass	378.16785316 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	688
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Cnicin

Cnicin

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