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137590-32-0 | Cinchonan-9-ol, (8α,9R)-, mono[[(S)-[(1R)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetate] (salt) (9CI)
CAS No: 137590-32-0 Catalog No: AG0013M3 MDL No:MFCD12911890
Product Description
Catalog Number:
AG0013M3
Chemical Name:
Cinchonan-9-ol, (8α,9R)-, mono[[(S)-[(1R)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetate] (salt) (9CI)
CAS Number:
137590-32-0
Molecular Formula:
C38H51N2O7P
Molecular Weight:
678.7945
MDL Number:
MFCD12911890
IUPAC Name:
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[[(1R)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetic acid
InChI:
InChI=1S/C19H22N2O.C19H29O6P/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-4-18(22)24-19(15(2)3)25-26(23,14-17(20)21)13-9-8-12-16-10-6-5-7-11-16/h2-7,9,13-14,18-19,22H,1,8,10-12H2;5-7,10-11,15,19H,4,8-9,12-14H2,1-3H3,(H,20,21)/t13-,14-,18-,19+;19-,26?/m01/s1
InChI Key:
AMCLPZVIVCCLMU-ZBTQCTNHSA-N
SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O.CCC(=O)O[C@@H](C(C)C)OP(=O)(CC(=O)O)CCCCc1ccccc1
EC Number:
415-820-8
Properties
Complexity:
897
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
678.343g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
678.807g/mol
Monoisotopic Mass:
678.343g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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