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651324-08-2 | Ethyl (3R,4R,5S)-4-N-Acetyl(1,1-dimethylethyl)amino-5-N,N-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate monohydrochloride
CAS No: 651324-08-2 Catalog No: AG0036V7 MDL No:MFCD09032929
Product Description
Catalog Number:
AG0036V7
Chemical Name:
Ethyl (3R,4R,5S)-4-N-Acetyl(1,1-dimethylethyl)amino-5-N,N-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate monohydrochloride
CAS Number:
651324-08-2
Molecular Formula:
C26H45ClN2O4
Molecular Weight:
485.0995
MDL Number:
MFCD09032929
IUPAC Name:
ethyl (3R,4R,5S)-4-[acetyl(tert-butyl)amino]-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
InChI:
InChI=1S/C26H44N2O4.ClH/c1-10-15-27(16-11-2)22-17-20(25(30)31-14-5)18-23(32-21(12-3)13-4)24(22)28(19(6)29)26(7,8)9;/h10-11,18,21-24H,1-2,12-17H2,3-9H3;1H/t22-,23+,24+;/m0./s1
InChI Key:
PUBKCMTVXFIUCX-BAUONJEJSA-N
SMILES:
C=CCN([C@H]1CC(=C[C@H]([C@@H]1N(C(C)(C)C)C(=O)C)OC(CC)CC)C(=O)OCC)CC=C.Cl
Properties
Complexity:
666
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
484.307g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
485.106g/mol
Monoisotopic Mass:
484.307g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
59.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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