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Home > Other Heterocycles > 86023-87-2
86023-87-2 | Spirostan-11-one, 3,12-dihydroxy-, (3beta,5alpha,12beta,25R)-
CAS No: 86023-87-2 Catalog No: AG004LS3 MDL No:
Product Description
Catalog Number:
AG004LS3
Chemical Name:
Spirostan-11-one, 3,12-dihydroxy-, (3beta,5alpha,12beta,25R)-
CAS Number:
86023-87-2
Molecular Formula:
C27H42O5
Molecular Weight:
446.6194
IUPAC Name:
(1S,2S,4S,5'R,6R,7S,8R,9S,10S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
InChI:
InChI=1S/C27H42O5/c1-14-7-10-27(31-13-14)15(2)21-20(32-27)12-19-18-6-5-16-11-17(28)8-9-25(16,3)22(18)23(29)24(30)26(19,21)4/h14-22,24,28,30H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+,22-,24-,25+,26+,27-/m1/s1
InChI Key:
DGRJLOFFNWNGJO-YKCHTTGDSA-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]1C(=O)[C@H]2O)(C)CC[C@@H](C3)O)C
Properties
Complexity:
799
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
13
Defined Bond Stereocenter Count:
0
Exact Mass:
446.303g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
446.628g/mol
Monoisotopic Mass:
446.303g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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