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189759-03-3 | Propanedioic acid, 1-[5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-17-[9-[[imino(methylamino)methyl]amino]-1,3-dimethyl-3-nonen-1-yl]-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl] ester, (+)-
CAS No: 189759-03-3 Catalog No: AG002DXM MDL No:
Product Description
Catalog Number:
AG002DXM
Chemical Name:
Propanedioic acid, 1-[5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-17-[9-[[imino(methylamino)methyl]amino]-1,3-dimethyl-3-nonen-1-yl]-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl] ester, (+)-
CAS Number:
189759-03-3
Molecular Formula:
C62H108N3O20-
Molecular Weight:
1215.5290
IUPAC Name:
3-oxo-3-[[5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]propanoic acid
InChI:
InChI=1S/C62H109N3O20/c1-34(17-13-11-12-16-24-65-61(63)64-10)25-38(5)58-37(4)18-14-15-19-47(68)39(6)50(71)28-44(67)26-43(66)27-45(83-56(78)32-55(76)77)29-46-30-53(74)59(80)62(82,85-46)33-54(75)35(2)20-22-48(69)40(7)51(72)31-52(73)41(8)49(70)23-21-36(3)57(79)42(9)60(81)84-58/h14-15,17-19,21,35,37-54,57-59,66-75,79-80,82H,11-13,16,20,22-33H2,1-10H3,(H,76,77)(H3,63,64,65)
InChI Key:
XCVHAWZLPUJTAT-UHFFFAOYSA-N
SMILES:
CNC(=N)NCCCCCC=C(CC(C1OC(=O)C(C)C(O)C(=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(OC(CC(CC(CC(CC(C(C(C=CC=CC1C)O)C)O)O)O)OC(=O)CC(=O)[O-])CC(O)C2O)O)C)C)C
Properties
Complexity:
2130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1215.76g/mol
Formal Charge:
0
Heavy Atom Count:
85
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
16
Isotope Atom Count:
0
Molecular Weight:
1216.555g/mol
Monoisotopic Mass:
1215.76g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
413A^2
Undefined Atom Stereocenter Count:
23
Undefined Bond Stereocenter Count:
4
XLogP3:
3.7
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