(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-hydroxy-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

C46H70N4O9 — CID 59000426

IUPAC(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-hydroxy-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(O)CCC1=O
InChIInChI=1S/C46H70N4O9/c1-31(21-15-12-13-20-28-50(6)46(47)48)22-16-14-17-23-32(2)29-35(5)43(59-45-42(56)41(55)40(54)38(30-51)58-45)33(3)24-18-10-8-7-9-11-19-25-34(4)44(57)49-39-36(52)26-27-37(39)53/h7-12,15-16,18-19,22,24-25,29,31-33,38,40-43,45,51-52,54-56H,13-14,17,20-21,23,26-28,30H2,1-6H3,(H3,47,48)(H,49,57)/b9-7+,10-8+,15-12+,19-11+,22-16+,24-18+,34-25+,35-29+
InChIKeyYCMRWXWKBDIGSU-NFQYZFBCSA-N
MW823.08 g/mol
LogP5.72
Rot. Bonds24

About (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-hydroxy-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-hydroxy-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 59000426) has the molecular formula C46H70N4O9 and a molecular weight of 823.08 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-hydroxy-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-hydroxy-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 CID59000426
Molecular FormulaC46H70N4O9
Molecular Weight823.08 g/mol
Exact Mass822.51
IUPAC Name(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-hydroxy-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(O)CCC1=O
InChIInChI=1S/C46H70N4O9/c1-31(21-15-12-13-20-28-50(6)46(47)48)22-16-14-17-23-32(2)29-35(5)43(59-45-42(56)41(55)40(54)38(30-51)58-45)33(3)24-18-10-8-7-9-11-19-25-34(4)44(57)49-39-36(52)26-27-37(39)53/h7-12,15-16,18-19,22,24-25,29,31-33,38,40-43,45,51-52,54-56H,13-14,17,20-21,23,26-28,30H2,1-6H3,(H3,47,48)(H,49,57)/b9-7+,10-8+,15-12+,19-11+,22-16+,24-18+,34-25+,35-29+
InChIKeyYCMRWXWKBDIGSU-NFQYZFBCSA-N
XLogP5.72
TPSA218.89 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 55.72
H-Bond Donors ≤ 58
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-hydroxy-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-hydroxy-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 59000426) is (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-hydroxy-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-hydroxy-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-hydroxy-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(O)CCC1=O.
What is the InChIKey of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-hydroxy-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 YCMRWXWKBDIGSU-NFQYZFBCSA-N. The full InChI is InChI=1S/C46H70N4O9/c1-31(21-15-12-13-20-28-50(6)46(47)48)22-16-14-17-23-32(2)29-35(5)43(59-45-42(56)41(55)40(54)38(30-51)58-45)33(3)24-18-10-8-7-9-11-19-25-34(4)44(57)49-39-36(52)26-27-37(39)53/h7-12,15-16,18-19,22,24-25,29,31-33,38,40-43,45,51-52,54-56H,13-14,17,20-21,23,26-28,30H2,1-6H3,(H3,47,48)(H,49,57)/b9-7+,10-8+,15-12+,19-11+,22-16+,24-18+,34-25+,35-29+.
What are the key properties of (2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-N-(2-hydroxy-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-hydroxy-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 823.08 g/mol, XLogP of 5.72, 24 rotatable bonds, 8 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-hydroxy-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 59000426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).