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124596-64-1 | Ergost-24(28)-ene-1,3,5,6-tetrol, (1α,3β,5α,6β)-
CAS No: 124596-64-1 Catalog No: AG000MG5 MDL No:
Product Description
Catalog Number:
AG000MG5
Chemical Name:
Ergost-24(28)-ene-1,3,5,6-tetrol, (1α,3β,5α,6β)-
CAS Number:
124596-64-1
Molecular Formula:
C28H48O4
Molecular Weight:
448.6783
IUPAC Name:
(1S,3S,5R,6R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
InChI:
InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChI Key:
CXPIFTPKWGXGCI-YMLDZVRYSA-N
SMILES:
O[C@H]1C[C@H](O)[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C
Properties
Complexity:
720
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
448.355g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
448.688g/mol
Monoisotopic Mass:
448.355g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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