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86709-50-4 | Stigmasta-3,5,24(28)-triene
CAS No: 86709-50-4 Catalog No: AG004T2N MDL No:
Product Description
Catalog Number:
AG004T2N
Chemical Name:
Stigmasta-3,5,24(28)-triene
CAS Number:
86709-50-4
Molecular Formula:
C29H46
Molecular Weight:
394.6755
IUPAC Name:
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhept-5-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
InChI:
InChI=1S/C29H46/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h7-8,10,13,20-21,24-27H,9,11-12,14-19H2,1-6H3/t21-,24+,25-,26+,27+,28+,29-/m1/s1
InChI Key:
HQVWPGFUTISUOF-CYHUDVKQSA-N
SMILES:
CC=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC=C2)C
Properties
Complexity:
691
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
394.36g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.687g/mol
Monoisotopic Mass:
394.36g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
10.1
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