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126026-57-1 | Ergosta-5,24(28)-diene-3,19-diol, (3β)-
CAS No: 126026-57-1 Catalog No: AG000QS8 MDL No:
Product Description
Catalog Number:
AG000QS8
Chemical Name:
Ergosta-5,24(28)-diene-3,19-diol, (3β)-
CAS Number:
126026-57-1
Molecular Formula:
C28H46O2
Molecular Weight:
414.6636
IUPAC Name:
(3S,8R,9R,10S,13R,14R,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C28H46O2/c1-18(2)19(3)6-7-20(4)24-10-11-25-23-9-8-21-16-22(30)12-15-28(21,17-29)26(23)13-14-27(24,25)5/h8,18,20,22-26,29-30H,3,6-7,9-17H2,1-2,4-5H3/t20-,22+,23-,24-,25-,26-,27-,28-/m1/s1
InChI Key:
WOOKNJANWWBKHW-CGMUPKQHSA-N
SMILES:
OC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O
Properties
Complexity:
678
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
414.35g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
414.674g/mol
Monoisotopic Mass:
414.35g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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