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18866-87-0 | Cholestane-3,7,12,25-tetrol, (3α,5β,7α,12α)-
CAS No: 18866-87-0 Catalog No: AG002H42 MDL No:
Product Description
Catalog Number:
AG002H42
Chemical Name:
Cholestane-3,7,12,25-tetrol, (3α,5β,7α,12α)-
CAS Number:
18866-87-0
Molecular Formula:
C27H48O4
Molecular Weight:
436.6676
IUPAC Name:
(3R,5S,7R,8R,9S,10S,12S,13R,14S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
InChI:
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19?,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChI Key:
NTIXPPFPXLYJCT-RUYUEJGQSA-N
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)O)C
Properties
Complexity:
649
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
436.355g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
436.677g/mol
Monoisotopic Mass:
436.355g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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