(6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide

C44H66N2O9 — CID 91398080

About (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide

(6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide (PubChem CID 91398080) has the molecular formula C44H66N2O9 and a molecular weight of 767.02 g/mol. Its IUPAC name is (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide.

Molecular Properties

• Compound Name: (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide
• PubChem CID: 91398080
• Molecular Formula: C44H66N2O9
• Molecular Weight: 767.02 g/mol
• Exact Mass: 766.48
• IUPAC Name: (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide
• SMILES: CC(=CC=C/C=C/C=C/C=CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)=CC(C)CCCC=CC(C)CC=CCCCN)C(=O)NC1C(=O)CCC1=O
• InChI: InChI=1S/C44H66N2O9/c1-30(20-14-11-12-19-27-45)21-15-13-16-22-31(2)28-34(5)42(55-44-41(52)40(51)39(50)37(29-47)54-44)32(3)23-17-9-7-6-8-10-18-24-33(4)43(53)46-38-35(48)25-26-36(38)49/h6-11,14-15,17-18,21,23-24,28,30-32,37-42,44,47,50-52H,12-13,16,19-20,22,25-27,29,45H2,1-5H3,(H,46,53)/b8-6+,9-7+,14-11?,18-10?,21-15?,23-17?,33-24?,34-28?
• InChIKey: OJJQMMVLIZCENB-XODRKTBXSA-N
• XLogP: 5.03
• TPSA: 188.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.02
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide?

The IUPAC name of (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide (CID 91398080) is (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide.

What is the SMILES notation for (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide?

The canonical SMILES for (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide is CC(=CC=C/C=C/C=C/C=CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)=CC(C)CCCC=CC(C)CC=CCCCN)C(=O)NC1C(=O)CCC1=O.

What is the InChIKey of (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide?

The InChIKey is OJJQMMVLIZCENB-XODRKTBXSA-N. The full InChI is InChI=1S/C44H66N2O9/c1-30(20-14-11-12-19-27-45)21-15-13-16-22-31(2)28-34(5)42(55-44-41(52)40(51)39(50)37(29-47)54-44)32(3)23-17-9-7-6-8-10-18-24-33(4)43(53)46-38-35(48)25-26-36(38)49/h6-11,14-15,17-18,21,23-24,28,30-32,37-42,44,47,50-52H,12-13,16,19-20,22,25-27,29,45H2,1-5H3,(H,46,53)/b8-6+,9-7+,14-11?,18-10?,21-15?,23-17?,33-24?,34-28?.

What are the key properties of (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide?

(6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide has a molecular weight of 767.02 g/mol, XLogP of 5.03, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8E)-28-amino-N-(2,5-dioxocyclopentyl)-2,12,14,16,22-pentamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-2,4,6,8,10,14,20,24-octaenamide is sourced from PubChem (CID 91398080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).