6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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

C46H69N3O10 — CID 143012888

About 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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

6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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 (PubChem CID 143012888) has the molecular formula C46H69N3O10 and a molecular weight of 824.07 g/mol. Its IUPAC name is 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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.

Molecular Properties

• Compound Name: 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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
• PubChem CID: 143012888
• Molecular Formula: C46H69N3O10
• Molecular Weight: 824.07 g/mol
• Exact Mass: 823.50
• IUPAC Name: 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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
• SMILES: CC/C(O)=C(/NC(=O)/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/CCC/N=C/N)C(C)=O
• InChI: InChI=1S/C46H69N3O10/c1-8-37(51)38(36(7)50)49-44(55)34(5)27-21-13-11-9-10-12-20-26-33(4)42(58-46-41(54)39(52)40(53)43(59-46)45(56)57)35(6)29-32(3)25-19-16-18-24-31(2)23-17-14-15-22-28-48-30-47/h9-14,17-18,20-21,24,26-27,29-33,39-43,46,51-54H,8,15-16,19,22-23,25,28H2,1-7H3,(H2,47,48)(H,49,55)(H,56,57)/b11-9+,12-10+,17-14+,21-13+,24-18+,26-20+,34-27+,35-29+,38-37-
• InChIKey: JNMPAOGABLMGMA-OHFNJJPCSA-N
• XLogP: 6.61
• TPSA: 221.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.07
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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?

The IUPAC name of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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 (CID 143012888) is 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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.

What is the SMILES notation for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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?

The canonical SMILES for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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 is CC/C(O)=C(/NC(=O)/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/CCC/N=C/N)C(C)=O.

What is the InChIKey of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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?

The InChIKey is JNMPAOGABLMGMA-OHFNJJPCSA-N. The full InChI is InChI=1S/C46H69N3O10/c1-8-37(51)38(36(7)50)49-44(55)34(5)27-21-13-11-9-10-12-20-26-33(4)42(58-46-41(54)39(52)40(53)43(59-46)45(56)57)35(6)29-32(3)25-19-16-18-24-31(2)23-17-14-15-22-28-48-30-47/h9-14,17-18,20-21,24,26-27,29-33,39-43,46,51-54H,8,15-16,19,22-23,25,28H2,1-7H3,(H2,47,48)(H,49,55)(H,56,57)/b11-9+,12-10+,17-14+,21-13+,24-18+,26-20+,34-27+,35-29+,38-37-.

What are the key properties of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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?

6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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 has a molecular weight of 824.07 g/mol, XLogP of 6.61, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-(aminomethylideneamino)-1-[[(Z)-4-hydroxy-2-oxohex-3-en-3-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 is sourced from PubChem (CID 143012888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).