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126291-46-1 | Ergostane-3,15-diol, (3β,5α,15α)- (9CI)
CAS No: 126291-46-1 Catalog No: AG000SHV MDL No:
Product Description
Catalog Number:
AG000SHV
Chemical Name:
Ergostane-3,15-diol, (3β,5α,15α)- (9CI)
CAS Number:
126291-46-1
Molecular Formula:
C28H50O2
Molecular Weight:
418.6954
IUPAC Name:
(3S,5S,8R,9S,10S,13R,14S,15S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
InChI:
InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,26+,27-,28+/m0/s1
InChI Key:
VMNBOLDGMBVGNQ-NAZNOAFGSA-N
SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C
Properties
Complexity:
601
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
418.381g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
418.706g/mol
Monoisotopic Mass:
418.381g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
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