methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate

C54H78N4O13 — CID 59000419

IUPACmethyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-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)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OC)CCC1=O
InChIInChI=1S/C54H78N4O13/c1-35(26-20-17-18-25-33-58(9)54(55)56)27-21-19-22-28-36(2)34-39(5)46(70-53-50(69-42(8)61)48(68-41(7)60)47(67-40(6)59)49(71-53)52(64)66-11)37(3)29-23-15-13-12-14-16-24-30-38(4)51(63)57-45-43(62)31-32-44(45)65-10/h12-17,20-21,23-24,27,29-30,34-37,46-50,53H,18-19,22,25-26,28,31-33H2,1-11H3,(H3,55,56)(H,57,63)/b14-12+,15-13+,20-17+,24-16+,27-21+,29-23+,38-30+,39-34+
InChIKeyBEOCSVZUAMRCER-DVCZVRRBSA-N
MW991.23 g/mol
LogP7.71
Rot. Bonds28

About methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate (PubChem CID 59000419) has the molecular formula C54H78N4O13 and a molecular weight of 991.23 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate
PubChem CID59000419
Molecular FormulaC54H78N4O13
Molecular Weight991.23 g/mol
Exact Mass990.56
IUPAC Namemethyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-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)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OC)CCC1=O
InChIInChI=1S/C54H78N4O13/c1-35(26-20-17-18-25-33-58(9)54(55)56)27-21-19-22-28-36(2)34-39(5)46(70-53-50(69-42(8)61)48(68-41(7)60)47(67-40(6)59)49(71-53)52(64)66-11)37(3)29-23-15-13-12-14-16-24-30-38(4)51(63)57-45-43(62)31-32-44(45)65-10/h12-17,20-21,23-24,27,29-30,34-37,46-50,53H,18-19,22,25-26,28,31-33H2,1-11H3,(H3,55,56)(H,57,63)/b14-12+,15-13+,20-17+,24-16+,27-21+,29-23+,38-30+,39-34+
InChIKeyBEOCSVZUAMRCER-DVCZVRRBSA-N
XLogP7.71
TPSA232.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.23
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

Analyze methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate (CID 59000419) is methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-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)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OC)CCC1=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate?
The InChIKey is BEOCSVZUAMRCER-DVCZVRRBSA-N. The full InChI is InChI=1S/C54H78N4O13/c1-35(26-20-17-18-25-33-58(9)54(55)56)27-21-19-22-28-36(2)34-39(5)46(70-53-50(69-42(8)61)48(68-41(7)60)47(67-40(6)59)49(71-53)52(64)66-11)37(3)29-23-15-13-12-14-16-24-30-38(4)51(63)57-45-43(62)31-32-44(45)65-10/h12-17,20-21,23-24,27,29-30,34-37,46-50,53H,18-19,22,25-26,28,31-33H2,1-11H3,(H3,55,56)(H,57,63)/b14-12+,15-13+,20-17+,24-16+,27-21+,29-23+,38-30+,39-34+.
What are the key properties of methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate has a molecular weight of 991.23 g/mol, XLogP of 7.71, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-methoxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 59000419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).