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72559-06-9

72559-06-9 | Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione,16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-,[9S-(9R*,12E,14R*,15S*,16R*,17S*,18S*,19S*,20R*,21R*,22E,24Z)]-

CAS No: 72559-06-9 Catalog No: AG00ICA2 MDL No:MFCD00866816

Product Description

Catalog Number:
AG00ICA2
Chemical Name:
Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione,16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-,[9S-(9R*,12E,14R*,15S*,16R*,17S*,18S*,19S*,20R*,21R*,22E,24Z)]-
CAS Number:
72559-06-9
Molecular Formula:
C46H62N4O11
Molecular Weight:
847.0047
MDL Number:
MFCD00866816
IUPAC Name:
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
InChI:
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14-,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
InChI Key:
ZWBTYMGEBZUQTK-PVLSIAFMSA-N
SMILES:
CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)NC(=O)C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)C)CCN(CC5)CC(C)C
EC Number:
615-780-3

Properties

Complexity:
2110  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
9  
Defined Bond Stereocenter Count:
3  
Exact Mass:
846.442g/mol
Formal Charge:
0
Heavy Atom Count:
61  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
847.019g/mol
Monoisotopic Mass:
846.442g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
209A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7  

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