propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C52H80N4O10 — CID 59000418

IUPACpropyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OCCC)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCCC)CCC1=O
InChIInChI=1S/C52H80N4O10/c1-9-33-63-42-31-30-41(57)43(42)55-49(61)39(6)29-23-15-13-11-12-14-22-28-38(5)47(65-51-46(60)44(58)45(59)48(66-51)50(62)64-34-10-2)40(7)35-37(4)27-21-18-20-26-36(3)25-19-16-17-24-32-56(8)52(53)54/h11-16,19-20,22-23,26,28-29,35-38,44-48,51,58-60H,9-10,17-18,21,24-25,27,30-34H2,1-8H3,(H3,53,54)(H,55,61)/b13-11+,14-12+,19-16+,23-15+,26-20+,28-22+,39-29+,40-35+
InChIKeyUKAURZHUKYPVNS-NGXOFDJMSA-N
MW921.23 g/mol
LogP7.55
Rot. Bonds29

About propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 59000418) has the molecular formula C52H80N4O10 and a molecular weight of 921.23 g/mol. Its IUPAC name is propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namepropyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID59000418
Molecular FormulaC52H80N4O10
Molecular Weight921.23 g/mol
Exact Mass920.59
IUPAC Namepropyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OCCC)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCCC)CCC1=O
InChIInChI=1S/C52H80N4O10/c1-9-33-63-42-31-30-41(57)43(42)55-49(61)39(6)29-23-15-13-11-12-14-22-28-38(5)47(65-51-46(60)44(58)45(59)48(66-51)50(62)64-34-10-2)40(7)35-37(4)27-21-18-20-26-36(3)25-19-16-17-24-32-56(8)52(53)54/h11-16,19-20,22-23,26,28-29,35-38,44-48,51,58-60H,9-10,17-18,21,24-25,27,30-34H2,1-8H3,(H3,53,54)(H,55,61)/b13-11+,14-12+,19-16+,23-15+,26-20+,28-22+,39-29+,40-35+
InChIKeyUKAURZHUKYPVNS-NGXOFDJMSA-N
XLogP7.55
TPSA213.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.23
LogP ≤ 57.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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'}

Analyze propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 59000418) is propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is [H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)OCCC)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCCC)CCC1=O.
What is the InChIKey of propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is UKAURZHUKYPVNS-NGXOFDJMSA-N. The full InChI is InChI=1S/C52H80N4O10/c1-9-33-63-42-31-30-41(57)43(42)55-49(61)39(6)29-23-15-13-11-12-14-22-28-38(5)47(65-51-46(60)44(58)45(59)48(66-51)50(62)64-34-10-2)40(7)35-37(4)27-21-18-20-26-36(3)25-19-16-17-24-32-56(8)52(53)54/h11-16,19-20,22-23,26,28-29,35-38,44-48,51,58-60H,9-10,17-18,21,24-25,27,30-34H2,1-8H3,(H3,53,54)(H,55,61)/b13-11+,14-12+,19-16+,23-15+,26-20+,28-22+,39-29+,40-35+.
What are the key properties of propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 921.23 g/mol, XLogP of 7.55, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-2,12,14,16,22-pentamethyl-1-oxo-1-[(5-oxo-2-propoxycyclopenten-1-yl)amino]octacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 59000418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).