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84304-91-6 | Enmein,13-deoxy-5-hydroxy-O10-methyl-, (5a)-
CAS No: 84304-91-6 Catalog No: AG004TAQ MDL No:
Product Description
Catalog Number:
AG004TAQ
Chemical Name:
Enmein,13-deoxy-5-hydroxy-O10-methyl-, (5a)-
CAS Number:
84304-91-6
Molecular Formula:
C21H28O6
Molecular Weight:
376.4434
IUPAC Name:
(1S,4S,8R,9R,12S,13S,14S,16S)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
InChI:
InChI=1S/C21H28O6/c1-10-11-7-12(22)14-20(8-11,16(10)23)18(24)27-13-5-6-19(2,3)15-17(25-4)26-9-21(13,14)15/h11-15,17,22H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,17-,20+,21+/m1/s1
InChI Key:
ANNDQWYMQQILCQ-RNBOIIRMSA-N
SMILES:
CO[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)C12[C@H]3[C@@H](O)C[C@@H](C1)C(=C)C2=O
Properties
Complexity:
743
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
376.189g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
376.449g/mol
Monoisotopic Mass:
376.189g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
82.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Taibaijaponicains C and D: two new diterpenoids from Isodon japonica. | Planta medica 20020501 |
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