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119290-87-8 | 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,7S,8aS,10aS)-
CAS No: 119290-87-8 Catalog No: AG000IIL MDL No:
Product Description
Catalog Number:
AG000IIL
Chemical Name:
1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,7S,8aS,10aS)-
CAS Number:
119290-87-8
Molecular Formula:
C20H30O2
Molecular Weight:
302.4510
IUPAC Name:
methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,6,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
InChI:
InChI=1S/C20H30O2/c1-5-19(2)12-10-16-14(13-19)8-9-17-15(18(21)22-4)7-6-11-20(16,17)3/h5,10,14-15,17H,1,6-9,11-13H2,2-4H3/t14-,15+,17-,19-,20-/m0/s1
InChI Key:
CWWRYOSKIRZQOI-SSGANFLRSA-N
SMILES:
C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
302.225g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.458g/mol
Monoisotopic Mass:
302.225g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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