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Home > Other Heterocycles > 6788-40-5
6788-40-5 | Spirostan-3-ol, (3a,5a,25R)- (9CI)
CAS No: 6788-40-5 Catalog No: AG005P5K MDL No:
Product Description
Catalog Number:
AG005P5K
Chemical Name:
Spirostan-3-ol, (3a,5a,25R)- (9CI)
CAS Number:
6788-40-5
Molecular Formula:
C27H44O3
Molecular Weight:
416.6365
IUPAC Name:
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
InChI:
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChI Key:
GMBQZIIUCVWOCD-DGBDVICSSA-N
SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3)O)C
Properties
Complexity:
694
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
0
Exact Mass:
416.329g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
416.646g/mol
Monoisotopic Mass:
416.329g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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