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Home > Other Heterocycles > 19043-98-2
19043-98-2 | Spirostan-3-ol, (3β,5β)-
CAS No: 19043-98-2 Catalog No: AG002EKK MDL No:
Product Description
Catalog Number:
AG002EKK
Chemical Name:
Spirostan-3-ol, (3β,5β)-
CAS Number:
19043-98-2
Molecular Formula:
C27H44O3
Molecular Weight:
416.6365
IUPAC Name:
(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-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+/m0/s1
InChI Key:
GMBQZIIUCVWOCD-WMZYJVAFSA-N
SMILES:
CC1CC[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:
11
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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