6-[28-[(N-acetylcarbamimidoyl)-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

C48H70N4O11 — CID 173174012

About 6-[28-[(N-acetylcarbamimidoyl)-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

6-[28-[(N-acetylcarbamimidoyl)-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 (PubChem CID 173174012) has the molecular formula C48H70N4O11 and a molecular weight of 879.10 g/mol. Its IUPAC name is 6-[28-[(N-acetylcarbamimidoyl)-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.

Molecular Properties

• Compound Name: 6-[28-[(N-acetylcarbamimidoyl)-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
• PubChem CID: 173174012
• Molecular Formula: C48H70N4O11
• Molecular Weight: 879.10 g/mol
• Exact Mass: 878.50
• IUPAC Name: 6-[28-[(N-acetylcarbamimidoyl)-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
• SMILES: [H]/N=C(\NC(C)=O)N(C)CCCC=CCC(C)C=CCCCC(C)C=C(C)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(C)C=CC=CC=CC=CC=C(C)C(=O)NC1=C(O)CCC1=O
• InChI: InChI=1S/C48H70N4O11/c1-31(22-16-13-14-21-29-52(7)48(49)50-36(6)53)23-17-15-18-24-32(2)30-35(5)43(62-47-42(58)40(56)41(57)44(63-47)46(60)61)33(3)25-19-11-9-8-10-12-20-26-34(4)45(59)51-39-37(54)27-28-38(39)55/h8-13,16-17,19-20,23,25-26,30-33,40-44,47,54,56-58H,14-15,18,21-22,24,27-29H2,1-7H3,(H,51,59)(H,60,61)(H2,49,50,53)
• InChIKey: UHHLATUWVBDRHA-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 239.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	879.10
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-[28-[(N-acetylcarbamimidoyl)-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?

The IUPAC name of 6-[28-[(N-acetylcarbamimidoyl)-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 (CID 173174012) is 6-[28-[(N-acetylcarbamimidoyl)-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.

What is the SMILES notation for 6-[28-[(N-acetylcarbamimidoyl)-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?

The canonical SMILES for 6-[28-[(N-acetylcarbamimidoyl)-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 is [H]/N=C(\NC(C)=O)N(C)CCCC=CCC(C)C=CCCCC(C)C=C(C)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(C)C=CC=CC=CC=CC=C(C)C(=O)NC1=C(O)CCC1=O.

What is the InChIKey of 6-[28-[(N-acetylcarbamimidoyl)-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?

The InChIKey is UHHLATUWVBDRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N4O11/c1-31(22-16-13-14-21-29-52(7)48(49)50-36(6)53)23-17-15-18-24-32(2)30-35(5)43(62-47-42(58)40(56)41(57)44(63-47)46(60)61)33(3)25-19-11-9-8-10-12-20-26-34(4)45(59)51-39-37(54)27-28-38(39)55/h8-13,16-17,19-20,23,25-26,30-33,40-44,47,54,56-58H,14-15,18,21-22,24,27-29H2,1-7H3,(H,51,59)(H,60,61)(H2,49,50,53).

What are the key properties of 6-[28-[(N-acetylcarbamimidoyl)-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?

6-[28-[(N-acetylcarbamimidoyl)-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 has a molecular weight of 879.10 g/mol, XLogP of 5.99, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[28-[(N-acetylcarbamimidoyl)-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 is sourced from PubChem (CID 173174012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).