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130861-48-2 | 6H-Oxazolo[4,5-g]pyrido[4,3-b]carbazolium, 2-[5-[[5-[[[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]-5-oxopentyl]-7,10,12-trimethyl-, acetate, acetate (1:1:1)
CAS No: 130861-48-2 Catalog No: AG000V0P MDL No:
Product Description
Catalog Number:
AG000V0P
Chemical Name:
6H-Oxazolo[4,5-g]pyrido[4,3-b]carbazolium, 2-[5-[[5-[[[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]-5-oxopentyl]-7,10,12-trimethyl-, acetate, acetate (1:1:1)
CAS Number:
130861-48-2
Molecular Formula:
C43H52N10O8
Molecular Weight:
836.9352
IUPAC Name:
acetic acid;N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[5-(13,17,20-trimethyl-6-oxa-4,17-diaza-11-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),4,8,13,15,18-octaen-5-yl)pentanoylamino]pyrrole-2-carboxamide;acetate
InChI:
InChI=1S/C39H44N10O4.2C2H4O2/c1-21-26-20-47(3)15-13-25(26)22(2)36-34(21)35-27(45-36)10-11-30-37(35)46-33(53-30)9-7-6-8-32(50)43-23-16-29(49(5)18-23)39(52)44-24-17-28(48(4)19-24)38(51)42-14-12-31(40)41;2*1-2(3)4/h10-11,13,15-20,36,45H,6-9,12,14H2,1-5H3,(H3,40,41)(H,42,51)(H,43,50)(H,44,52);2*1H3,(H,3,4)
InChI Key:
NPRODMHNPOUCSV-UHFFFAOYSA-N
SMILES:
NC(=N)CCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)CCCCc1oc2c(n1)c1c(cc2)[NH2+]C2C1=C(C)c1cn(C)ccc1=C2C.CC(=O)O.[O-]C(=O)C
Properties
Complexity:
1660
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
836.397g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
836.951g/mol
Monoisotopic Mass:
836.397g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
270A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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