6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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

C44H64N2O10 — CID 59000436

About 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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

6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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 (PubChem CID 59000436) has the molecular formula C44H64N2O10 and a molecular weight of 781.00 g/mol. Its IUPAC name is 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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.

Molecular Properties

• Compound Name: 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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
• PubChem CID: 59000436
• Molecular Formula: C44H64N2O10
• Molecular Weight: 781.00 g/mol
• Exact Mass: 780.46
• IUPAC Name: 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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
• SMILES: 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(=O)NC1=C(O)CCC1=O
• InChI: InChI=1S/C44H64N2O10/c1-29(20-14-11-12-19-27-45)21-15-13-16-22-30(2)28-33(5)40(55-44-39(51)37(49)38(50)41(56-44)43(53)54)31(3)23-17-9-7-6-8-10-18-24-32(4)42(52)46-36-34(47)25-26-35(36)48/h6-11,14-15,17-18,21,23-24,28-31,37-41,44,47,49-51H,12-13,16,19-20,22,25-27,45H2,1-5H3,(H,46,52)(H,53,54)/b8-6+,9-7+,14-11+,18-10+,21-15+,23-17+,32-24+,33-28+
• InChIKey: SBLKNFDMTVIIQY-YBMFWEBMSA-N
• XLogP: 5.95
• TPSA: 208.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.00
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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 (CID 59000436) is 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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.

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

The canonical SMILES for 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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 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(=O)NC1=C(O)CCC1=O.

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

The InChIKey is SBLKNFDMTVIIQY-YBMFWEBMSA-N. The full InChI is InChI=1S/C44H64N2O10/c1-29(20-14-11-12-19-27-45)21-15-13-16-22-30(2)28-33(5)40(55-44-39(51)37(49)38(50)41(56-44)43(53)54)31(3)23-17-9-7-6-8-10-18-24-32(4)42(52)46-36-34(47)25-26-35(36)48/h6-11,14-15,17-18,21,23-24,28-31,37-41,44,47,49-51H,12-13,16,19-20,22,25-27,45H2,1-5H3,(H,46,52)(H,53,54)/b8-6+,9-7+,14-11+,18-10+,21-15+,23-17+,32-24+,33-28+.

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

6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-amino-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 has a molecular weight of 781.00 g/mol, XLogP of 5.95, 23 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-amino-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 is sourced from PubChem (CID 59000436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).