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71952-91-5 | 19-(Cyclopropylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
CAS No: 71952-91-5 Catalog No: AG005EWD MDL No:
Product Description
Catalog Number:
AG005EWD
Chemical Name:
19-(Cyclopropylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
CAS Number:
71952-91-5
Molecular Formula:
C31H43N3O8
Molecular Weight:
585.6884
IUPAC Name:
[(4Z,6Z,10Z)-19-(cyclopropylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
InChI:
InChI=1S/C31H43N3O8/c1-16-12-21-26(33-20-10-11-20)23(35)15-22(28(21)37)34-30(38)17(2)8-7-9-24(40-5)29(42-31(32)39)19(4)14-18(3)27(36)25(13-16)41-6/h7-9,14-16,18,20,24-25,27,29,33,36H,10-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7-,17-8-,19-14-
InChI Key:
YMKRDDRXRHTMGF-QROFUBQGSA-N
SMILES:
COC1CC(C)CC2=C(NC3CC3)C(=O)C=C(C2=O)NC(=O)C(=CC=CC(C(C(=CC(C1O)C)C)OC(=O)N)OC)C
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
585.305g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
585.698g/mol
Monoisotopic Mass:
585.305g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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