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129468-28-6

129468-28-6 | Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5α)-

CAS No: 129468-28-6 Catalog No: AG000Z5P MDL No:

Product Description

Catalog Number:
AG000Z5P
Chemical Name:
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5α)-
CAS Number:
129468-28-6
Molecular Formula:
C27H27NO4
Molecular Weight:
429.5076
IUPAC Name:
(4R,4aS,6E,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
InChI:
InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1
InChI Key:
WXOUFNFMPVMGFZ-BDQAUFNLSA-N
SMILES:
O=C1C(=Cc2ccccc2)C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O

Properties

Complexity:
832  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
1  
Exact Mass:
429.194g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
429.516g/mol
Monoisotopic Mass:
429.194g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
70A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4  

Literature

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