(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate

C49H80N4O10 — CID 143012862

About (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate

(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate (PubChem CID 143012862) has the molecular formula C49H80N4O10 and a molecular weight of 885.20 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
• PubChem CID: 143012862
• Molecular Formula: C49H80N4O10
• Molecular Weight: 885.20 g/mol
• Exact Mass: 884.59
• IUPAC Name: (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
• SMILES: C=O.COC(=O)C1OC(OC)C(O)C(O)C1O.[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)CC(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)N/C(C)=C(\O)CC
• InChI: InChI=1S/C40H64N4O2.C8H14O7.CH2O/c1-9-38(45)37(7)43-39(46)36(6)28-22-14-12-10-11-13-19-26-33(3)30-35(5)31-34(4)27-21-17-20-25-32(2)24-18-15-16-23-29-44(8)40(41)42;1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6;1-2/h10-15,18-20,22,25-26,28,31-34,45H,9,16-17,21,23-24,27,29-30H2,1-8H3,(H3,41,42)(H,43,46);3-6,8-11H,1-2H3;1H2/b12-10+,13-11+,18-15+,22-14+,25-20+,26-19+,35-31+,36-28+,38-37-
• InChIKey: GREHMIXRLODNGD-VHCMRSDVSA-N
• XLogP: 7.42
• TPSA: 224.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	885.20
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?

The IUPAC name of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate (CID 143012862) is (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate.

What is the SMILES notation for (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?

The canonical SMILES for (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate is C=O.COC(=O)C1OC(OC)C(O)C(O)C1O.[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)CC(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)N/C(C)=C(\O)CC.

What is the InChIKey of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?

The InChIKey is GREHMIXRLODNGD-VHCMRSDVSA-N. The full InChI is InChI=1S/C40H64N4O2.C8H14O7.CH2O/c1-9-38(45)37(7)43-39(46)36(6)28-22-14-12-10-11-13-19-26-33(3)30-35(5)31-34(4)27-21-17-20-25-32(2)24-18-15-16-23-29-44(8)40(41)42;1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6;1-2/h10-15,18-20,22,25-26,28,31-34,45H,9,16-17,21,23-24,27,29-30H2,1-8H3,(H3,41,42)(H,43,46);3-6,8-11H,1-2H3;1H2/b12-10+,13-11+,18-15+,22-14+,25-20+,26-19+,35-31+,36-28+,38-37-;;.

What are the key properties of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?

(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate has a molecular weight of 885.20 g/mol, XLogP of 7.42, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-[(Z)-3-hydroxypent-2-en-2-yl]-2,12,14,16,22-pentamethyloctacosa-2,4,6,8,10,14,20,24-octaenamide;formaldehyde;methyl 3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 143012862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).