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Home > Other Heterocycles > 182167-59-5
182167-59-5 | 7,7-DIMETHYL-2-OXO-(1S,4R)-BICYCLO[2.2.1]HEPTANE-1-METHANESULFONIC ACID COMPD. WITH (2S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-[2-(PIPERIDIN-1-YL)ETHOXY]PHENYL]-2H-1-BENZOPYRAN-7-OL (1:1)
CAS No: 182167-59-5 Catalog No: AG0077R0 MDL No:
Product Description
Catalog Number:
AG0077R0
Chemical Name:
7,7-DIMETHYL-2-OXO-(1S,4R)-BICYCLO[2.2.1]HEPTANE-1-METHANESULFONIC ACID COMPD. WITH (2S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-[2-(PIPERIDIN-1-YL)ETHOXY]PHENYL]-2H-1-BENZOPYRAN-7-OL (1:1)
CAS Number:
182167-59-5
Molecular Formula:
C39H47NO8S
Molecular Weight:
689.8574
IUPAC Name:
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol
InChI:
InChI=1S/C29H31NO4.C10H16O4S/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h5-14,19,29,31-32H,2-4,15-18H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t29-;7-,10-/m01/s1
InChI Key:
ZVBLZJZGVRNPBU-KQILHOPTSA-N
SMILES:
O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)O)(C)C.Oc1ccc2c(c1)O[C@H](C(=C2C)c1ccc(cc1)O)c1ccc(cc1)OCCN1CCCCC1
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
689.302g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
689.864g/mol
Monoisotopic Mass:
689.302g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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