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92125-67-2 | (2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-2-[(1S)-1-(3,5,6-trimethyl-4-oxo-pyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one
CAS No: 92125-67-2 Catalog No: AG0065JJ MDL No:
Product Description
Catalog Number:
AG0065JJ
Chemical Name:
(2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-2-[(1S)-1-(3,5,6-trimethyl-4-oxo-pyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one
CAS Number:
92125-67-2
Molecular Formula:
C28H42O8
Molecular Weight:
506.6283
IUPAC Name:
(2S,3S,4R,5R,6R,8R,9R,11S)-2,4-dihydroxy-3,5,9,11-tetramethyl-8-(3-oxopentan-2-yl)-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one
InChI:
InChI=1S/C28H42O8/c1-11-21(29)13(3)25-15(5)23(31)17(7)28(35-25)18(8)24(32)16(6)27(33,36-28)19(9)26-14(4)22(30)12(2)20(10)34-26/h13,15-19,24-25,32-33H,11H2,1-10H3/t13?,15-,16-,17-,18+,19-,24+,25+,27-,28-/m0/s1
InChI Key:
SBRGSDPIGMLXAB-UFVYXIMFSA-N
SMILES:
CCC(=O)C([C@H]1O[C@]2(O[C@](O)([C@H](c3oc(C)c(c(=O)c3C)C)C)[C@H]([C@H]([C@H]2C)O)C)[C@@H](C(=O)[C@@H]1C)C)C
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
506.288g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
506.636g/mol
Monoisotopic Mass:
506.288g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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