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119642-82-9 | 3(2H)-Phenanthrenone, 7-ethenyl-1,4,4a,4b,5,6,7,9,10,10a-decahydro-2,6-dihydroxy-1,1,4a,7-tetramethyl-, (2S,4aS,4bR,6S,7R,10aS)-
CAS No: 119642-82-9 Catalog No: AG000PE3 MDL No:
Product Description
Catalog Number:
AG000PE3
Chemical Name:
3(2H)-Phenanthrenone, 7-ethenyl-1,4,4a,4b,5,6,7,9,10,10a-decahydro-2,6-dihydroxy-1,1,4a,7-tetramethyl-, (2S,4aS,4bR,6S,7R,10aS)-
CAS Number:
119642-82-9
Molecular Formula:
C20H30O3
Molecular Weight:
318.4504
IUPAC Name:
(2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
InChI:
InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16+,17-,19-,20+/m1/s1
InChI Key:
OKNGHMJLXXXEEZ-UMYDBDEDSA-N
SMILES:
C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@@H]2C[C@@H]1O)(C)CC(=O)[C@H](C3(C)C)O
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
318.219g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
318.457g/mol
Monoisotopic Mass:
318.219g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Seco-terpenoids and other constituents from Elateriospermum tapos. | Journal of natural products 20080201 |
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