6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C164H236N12O31 — CID 158535074

IUPAC6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC/C(=C\C=C\C=C\C=C\C=C\C(C)C(OC1OC(C(=O)O)C(O)C(O)C1O)/C(C)=C/C(C)CCC/C=C/C(C)C/C=C/CCCN(C)c1nc(C)cc(C)n1)C(=O)NC1=C(O)CCC1=O.[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OCCC)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCCC)CCC1=O.[H]/N=C(\NC(=O)c1ccccc1)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OC)C(O)C2OC3(CCCCC3)OC12)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OC)CCC1=O
InChIInChI=1S/C61H84N4O11.C52H80N4O10.C51H72N4O10/c1-42(29-19-14-15-28-40-65(6)60(62)64-57(69)47-34-24-17-25-35-47)30-20-16-21-31-43(2)41-46(5)52(73-59-55-53(51(67)54(74-59)58(70)72-8)75-61(76-55)38-26-18-27-39-61)44(3)32-22-12-10-9-11-13-23-33-45(4)56(68)63-50-48(66)36-37-49(50)71-7;1-9-33-63-42-31-30-41(57)43(42)55-49(61)39(6)29-23-15-13-11-12-14-22-28-38(5)47(65-51-46(60)44(58)45(59)48(66-51)50(62)64-34-10-2)40(7)35-37(4)27-21-18-20-26-36(3)25-19-16-17-24-32-56(8)52(53)54;1-33(23-17-14-15-22-30-55(8)51-52-38(6)32-39(7)53-51)24-18-16-19-25-34(2)31-37(5)46(64-50-45(60)43(58)44(59)47(65-50)49(62)63)35(3)26-20-12-10-9-11-13-21-27-36(4)48(61)54-42-40(56)28-29-41(42)57/h9-14,17,19-20,22-25,30,32-35,41-44,51-55,59,67H,15-16,18,21,26-29,31,36-40H2,1-8H3,(H,63,68)(H2,62,64,69);11-16,19-20,22-23,26,28-29,35-38,44-48,51,58-60H,9-10,17-18,21,24-25,27,30-34H2,1-8H3,(H3,53,54)(H,55,61);9-14,17-18,20-21,24,26-27,31-35,43-47,50,56,58-60H,15-16,19,22-23,25,28-30H2,1-8H3,(H,54,61)(H,62,63)/b11-9+,12-10+,19-14+,23-13+,30-20+,32-22+,45-33+,46-41+;13-11+,14-12+,19-16+,23-15+,26-20+,28-22+,39-29+,40-35+;11-9+,12-10+,17-14+,21-13+,24-18+,26-20+,36-27+,37-31+
InChIKeyHNVOGQCSJVVFRX-NNMMQQLKSA-N
MW2871.74 g/mol
LogP25.28
Rot. Bonds80

About 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 158535074) has the molecular formula C164H236N12O31 and a molecular weight of 2871.74 g/mol. Its IUPAC name is 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID158535074
Molecular FormulaC164H236N12O31
Molecular Weight2871.74 g/mol
Exact Mass2869.73
IUPAC Name6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC/C(=C\C=C\C=C\C=C\C=C\C(C)C(OC1OC(C(=O)O)C(O)C(O)C1O)/C(C)=C/C(C)CCC/C=C/C(C)C/C=C/CCCN(C)c1nc(C)cc(C)n1)C(=O)NC1=C(O)CCC1=O.[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OCCC)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCCC)CCC1=O.[H]/N=C(\NC(=O)c1ccccc1)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OC)C(O)C2OC3(CCCCC3)OC12)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OC)CCC1=O
InChIInChI=1S/C61H84N4O11.C52H80N4O10.C51H72N4O10/c1-42(29-19-14-15-28-40-65(6)60(62)64-57(69)47-34-24-17-25-35-47)30-20-16-21-31-43(2)41-46(5)52(73-59-55-53(51(67)54(74-59)58(70)72-8)75-61(76-55)38-26-18-27-39-61)44(3)32-22-12-10-9-11-13-23-33-45(4)56(68)63-50-48(66)36-37-49(50)71-7;1-9-33-63-42-31-30-41(57)43(42)55-49(61)39(6)29-23-15-13-11-12-14-22-28-38(5)47(65-51-46(60)44(58)45(59)48(66-51)50(62)64-34-10-2)40(7)35-37(4)27-21-18-20-26-36(3)25-19-16-17-24-32-56(8)52(53)54;1-33(23-17-14-15-22-30-55(8)51-52-38(6)32-39(7)53-51)24-18-16-19-25-34(2)31-37(5)46(64-50-45(60)43(58)44(59)47(65-50)49(62)63)35(3)26-20-12-10-9-11-13-21-27-36(4)48(61)54-42-40(56)28-29-41(42)57/h9-14,17,19-20,22-25,30,32-35,41-44,51-55,59,67H,15-16,18,21,26-29,31,36-40H2,1-8H3,(H,63,68)(H2,62,64,69);11-16,19-20,22-23,26,28-29,35-38,44-48,51,58-60H,9-10,17-18,21,24-25,27,30-34H2,1-8H3,(H3,53,54)(H,55,61);9-14,17-18,20-21,24,26-27,31-35,43-47,50,56,58-60H,15-16,19,22-23,25,28-30H2,1-8H3,(H,54,61)(H,62,63)/b11-9+,12-10+,19-14+,23-13+,30-20+,32-22+,45-33+,46-41+;13-11+,14-12+,19-16+,23-15+,26-20+,28-22+,39-29+,40-35+;11-9+,12-10+,17-14+,21-13+,24-18+,26-20+,36-27+,37-31+
InChIKeyHNVOGQCSJVVFRX-NNMMQQLKSA-N
XLogP25.28
TPSA620.87 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds80
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002871.74
LogP ≤ 525.28
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 158535074) is 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C/C(=C\C=C\C=C\C=C\C=C\C(C)C(OC1OC(C(=O)O)C(O)C(O)C1O)/C(C)=C/C(C)CCC/C=C/C(C)C/C=C/CCCN(C)c1nc(C)cc(C)n1)C(=O)NC1=C(O)CCC1=O.[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OCCC)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCCC)CCC1=O.[H]/N=C(\NC(=O)c1ccccc1)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OC)C(O)C2OC3(CCCCC3)OC12)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OC)CCC1=O.
What is the InChIKey of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is HNVOGQCSJVVFRX-NNMMQQLKSA-N. The full InChI is InChI=1S/C61H84N4O11.C52H80N4O10.C51H72N4O10/c1-42(29-19-14-15-28-40-65(6)60(62)64-57(69)47-34-24-17-25-35-47)30-20-16-21-31-43(2)41-46(5)52(73-59-55-53(51(67)54(74-59)58(70)72-8)75-61(76-55)38-26-18-27-39-61)44(3)32-22-12-10-9-11-13-23-33-45(4)56(68)63-50-48(66)36-37-49(50)71-7;1-9-33-63-42-31-30-41(57)43(42)55-49(61)39(6)29-23-15-13-11-12-14-22-28-38(5)47(65-51-46(60)44(58)45(59)48(66-51)50(62)64-34-10-2)40(7)35-37(4)27-21-18-20-26-36(3)25-19-16-17-24-32-56(8)52(53)54;1-33(23-17-14-15-22-30-55(8)51-52-38(6)32-39(7)53-51)24-18-16-19-25-34(2)31-37(5)46(64-50-45(60)43(58)44(59)47(65-50)49(62)63)35(3)26-20-12-10-9-11-13-21-27-36(4)48(61)54-42-40(56)28-29-41(42)57/h9-14,17,19-20,22-25,30,32-35,41-44,51-55,59,67H,15-16,18,21,26-29,31,36-40H2,1-8H3,(H,63,68)(H2,62,64,69);11-16,19-20,22-23,26,28-29,35-38,44-48,51,58-60H,9-10,17-18,21,24-25,27,30-34H2,1-8H3,(H3,53,54)(H,55,61);9-14,17-18,20-21,24,26-27,31-35,43-47,50,56,58-60H,15-16,19,22-23,25,28-30H2,1-8H3,(H,54,61)(H,62,63)/b11-9+,12-10+,19-14+,23-13+,30-20+,32-22+,45-33+,46-41+;13-11+,14-12+,19-16+,23-15+,26-20+,28-22+,39-29+,40-35+;11-9+,12-10+,17-14+,21-13+,24-18+,26-20+,36-27+,37-31+.
What are the key properties of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 2871.74 g/mol, XLogP of 25.28, 80 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl 4-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[(N-benzoylcarbamimidoyl)-methylamino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-carboxylate;propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 158535074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).