6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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

C42H65N3O9 — CID 143012865

About 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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

6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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 (PubChem CID 143012865) has the molecular formula C42H65N3O9 and a molecular weight of 755.99 g/mol. Its IUPAC name is 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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.

Molecular Properties

• Compound Name: 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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
• PubChem CID: 143012865
• Molecular Formula: C42H65N3O9
• Molecular Weight: 755.99 g/mol
• Exact Mass: 755.47
• IUPAC Name: 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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
• SMILES: [H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)OC
• InChI: InChI=1S/C42H65N3O9/c1-29(22-16-13-14-21-27-45(6)42(43)44)23-17-15-18-24-30(2)28-33(5)37(53-41-36(48)34(46)35(47)38(54-41)39(49)50)31(3)25-19-11-9-8-10-12-20-26-32(4)40(51)52-7/h8-13,16-17,19-20,23,25-26,28-31,34-38,41,46-48H,14-15,18,21-22,24,27H2,1-7H3,(H3,43,44)(H,49,50)/b10-8+,11-9+,16-13+,20-12+,23-17+,25-19+,32-26+,33-28+
• InChIKey: XSYSGSSVIAAGER-JZCMZIOVSA-N
• XLogP: 5.74
• TPSA: 195.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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?

The IUPAC name of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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 (CID 143012865) is 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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.

What is the SMILES notation for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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?

The canonical SMILES for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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 is [H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)OC.

What is the InChIKey of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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?

The InChIKey is XSYSGSSVIAAGER-JZCMZIOVSA-N. The full InChI is InChI=1S/C42H65N3O9/c1-29(22-16-13-14-21-27-45(6)42(43)44)23-17-15-18-24-30(2)28-33(5)37(53-41-36(48)34(46)35(47)38(54-41)39(49)50)31(3)25-19-11-9-8-10-12-20-26-32(4)40(51)52-7/h8-13,16-17,19-20,23,25-26,28-31,34-38,41,46-48H,14-15,18,21-22,24,27H2,1-7H3,(H3,43,44)(H,49,50)/b10-8+,11-9+,16-13+,20-12+,23-17+,25-19+,32-26+,33-28+.

What are the key properties of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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?

6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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 has a molecular weight of 755.99 g/mol, XLogP of 5.74, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-methoxy-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 is sourced from PubChem (CID 143012865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).