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201594-14-1 | Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[2-(diethylamino)ethyl]amino]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aS,9S)-
CAS No: 201594-14-1 Catalog No: AG002DHO MDL No:
Product Description
Catalog Number:
AG002DHO
Chemical Name:
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[2-(diethylamino)ethyl]amino]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aS,9S)-
CAS Number:
201594-14-1
Molecular Formula:
C27H34N2O7
Molecular Weight:
498.5681
IUPAC Name:
(5S,5aS,8aR,9R)-5-[2-(diethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
InChI:
InChI=1S/C27H34N2O7/c1-5-29(6-2)8-7-28-25-17-12-20-19(35-14-36-20)11-16(17)23(24-18(25)13-34-27(24)31)15-9-21(32-3)26(30)22(10-15)33-4/h9-12,18,23-25,28,30H,5-8,13-14H2,1-4H3/t18-,23+,24-,25+/m0/s1
InChI Key:
FZNHASOXRIWQTP-LVEBQJTPSA-N
SMILES:
CCN(CCN[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)O)CC
Properties
Complexity:
738
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
498.237g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
498.576g/mol
Monoisotopic Mass:
498.237g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
98.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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