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23454-50-4 | Ergosta-5,7,22-trien-3-one, (22E)-
CAS No: 23454-50-4 Catalog No: AG002NBH MDL No:
Product Description
Catalog Number:
AG002NBH
Chemical Name:
Ergosta-5,7,22-trien-3-one, (22E)-
CAS Number:
23454-50-4
Molecular Formula:
C28H42O
Molecular Weight:
394.6325
IUPAC Name:
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,24-26H,11-17H2,1-6H3
InChI Key:
XEOYORLWXHMOKT-UHFFFAOYSA-N
SMILES:
O=C1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C
Properties
Complexity:
752
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.324g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.643g/mol
Monoisotopic Mass:
394.324g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
1
XLogP3:
7.1
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