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133084-04-5 | 1,6,10,22-Tetraazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15-triene-18,23-dione, 15-(acetyloxy)-17-[(4-hydroxyphenyl)methyl]-, (11R,17S)- (9CI)
CAS No: 133084-04-5 Catalog No: AG00148U MDL No:
Product Description
Catalog Number:
AG00148U
Chemical Name:
1,6,10,22-Tetraazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15-triene-18,23-dione, 15-(acetyloxy)-17-[(4-hydroxyphenyl)methyl]-, (11R,17S)- (9CI)
CAS Number:
133084-04-5
Molecular Formula:
C30H40N4O5
Molecular Weight:
536.6624
IUPAC Name:
[(11R,17S)-17-[(4-hydroxyphenyl)methyl]-18,23-dioxo-1,6,10,22-tetrazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15-trien-15-yl] acetate
InChI:
InChI=1S/C30H40N4O5/c1-21(35)39-28-11-8-23-19-25(28)26(18-22-6-9-24(36)10-7-22)30(38)34-16-3-2-12-31-13-4-14-32-27(23)20-29(37)33-15-5-17-34/h6-11,19,26-27,31-32,36H,2-5,12-18,20H2,1H3,(H,33,37)/t26-,27+/m0/s1
InChI Key:
LSZMIIMBHCIRKT-RRPNLBNLSA-N
SMILES:
Oc1ccc(cc1)C[C@@H]1C(=O)N2CCCCNCCCN[C@@H](c3cc1c(cc3)OC(=O)C)CC(=O)NCCC2
Properties
Complexity:
802
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
536.3g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
536.673g/mol
Monoisotopic Mass:
536.3g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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