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72169-92-7 | 3-Buten-2-ol, 4-(7,9,10,11,11a,12-hexahydro-2,3-dimethoxybenzo(f)pyrrolo(1,2-b)isoquinolin-6-yl)-, (2S,3Z)-
CAS No: 72169-92-7 Catalog No: AG0069SS MDL No:
Product Description
Catalog Number:
AG0069SS
Chemical Name:
3-Buten-2-ol, 4-(7,9,10,11,11a,12-hexahydro-2,3-dimethoxybenzo(f)pyrrolo(1,2-b)isoquinolin-6-yl)-, (2S,3Z)-
CAS Number:
72169-92-7
Molecular Formula:
C22H27NO3
Molecular Weight:
353.4547
IUPAC Name:
(2S)-4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)but-3-en-2-ol
InChI:
InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h6-7,9-10,12,14,17,24H,4-5,8,11,13H2,1-3H3/t14-,17?/m0/s1
InChI Key:
HIVKDOZRSFLVCE-MBIQTGHCSA-N
SMILES:
COc1cc2cc(/C=C\[C@@H](O)C)c3c(c2cc1OC)CC1N(C3)CCC1
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
353.199g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
353.462g/mol
Monoisotopic Mass:
353.199g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
41.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
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