(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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

C48H74N4O9 — CID 59000422

IUPAC(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(CO)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCC)CCC1=O
InChIInChI=1S/C48H74N4O9/c1-8-59-39-29-28-38(54)41(39)51-46(58)36(5)27-21-13-11-9-10-12-20-26-35(4)45(61-47-44(57)43(56)42(55)40(32-53)60-47)37(6)31-34(3)25-19-16-18-24-33(2)23-17-14-15-22-30-52(7)48(49)50/h9-14,17-18,20-21,24,26-27,31,33-35,40,42-45,47,53,55-57H,8,15-16,19,22-23,25,28-30,32H2,1-7H3,(H3,49,50)(H,51,58)/b11-9+,12-10+,17-14+,21-13+,24-18+,26-20+,36-27+,37-31+
InChIKeyYWGYHWKELCAPBE-JHSUPVASSA-N
MW851.14 g/mol
LogP6.20
Rot. Bonds26

About (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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

(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 59000422) has the molecular formula C48H74N4O9 and a molecular weight of 851.14 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 CID59000422
Molecular FormulaC48H74N4O9
Molecular Weight851.14 g/mol
Exact Mass850.55
IUPAC Name(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(CO)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCC)CCC1=O
InChIInChI=1S/C48H74N4O9/c1-8-59-39-29-28-38(54)41(39)51-46(58)36(5)27-21-13-11-9-10-12-20-26-35(4)45(61-47-44(57)43(56)42(55)40(32-53)60-47)37(6)31-34(3)25-19-16-18-24-33(2)23-17-14-15-22-30-52(7)48(49)50/h9-14,17-18,20-21,24,26-27,31,33-35,40,42-45,47,53,55-57H,8,15-16,19,22-23,25,28-30,32H2,1-7H3,(H3,49,50)(H,51,58)/b11-9+,12-10+,17-14+,21-13+,24-18+,26-20+,36-27+,37-31+
InChIKeyYWGYHWKELCAPBE-JHSUPVASSA-N
XLogP6.20
TPSA207.89 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.14
LogP ≤ 56.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 59000422) is (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 [H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(CO)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(OCC)CCC1=O.
What is the InChIKey of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 YWGYHWKELCAPBE-JHSUPVASSA-N. The full InChI is InChI=1S/C48H74N4O9/c1-8-59-39-29-28-38(54)41(39)51-46(58)36(5)27-21-13-11-9-10-12-20-26-35(4)45(61-47-44(57)43(56)42(55)40(32-53)60-47)37(6)31-34(3)25-19-16-18-24-33(2)23-17-14-15-22-30-52(7)48(49)50/h9-14,17-18,20-21,24,26-27,31,33-35,40,42-45,47,53,55-57H,8,15-16,19,22-23,25,28-30,32H2,1-7H3,(H3,49,50)(H,51,58)/b11-9+,12-10+,17-14+,21-13+,24-18+,26-20+,36-27+,37-31+.
What are the key properties of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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?
(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 851.14 g/mol, XLogP of 6.20, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-ethoxy-5-oxocyclopenten-1-yl)-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 59000422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).