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119400-44-1 | Stigmasta-5,7,14,22,25-pentaen-3-ol, (3β,22E)- (9CI)
CAS No: 119400-44-1 Catalog No: AG000IP6 MDL No:
Product Description
Catalog Number:
AG000IP6
Chemical Name:
Stigmasta-5,7,14,22,25-pentaen-3-ol, (3β,22E)- (9CI)
CAS Number:
119400-44-1
Molecular Formula:
C29H42O
Molecular Weight:
406.6432
IUPAC Name:
(3S,9R,10R,13R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C29H42O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,13,20-21,23,25,27,30H,2,7,12,14-18H2,1,3-6H3/b9-8+/t20-,21-,23+,25-,27+,28+,29-/m1/s1
InChI Key:
BGVRLHTZYLTSAD-JUIQTESCSA-N
SMILES:
CC[C@@H](C(=C)C)/C=C/[C@H]([C@H]1CC=C2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C
Properties
Complexity:
823
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
1
Exact Mass:
406.324g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
406.654g/mol
Monoisotopic Mass:
406.324g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.5
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