N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide

C62H103N3O14 — CID 59980895

IUPACN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide
SMILESCCC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)CCCCC
InChIInChI=1S/C62H103N3O14/c1-6-8-19-27-45(3)61(79)47(5)58(76)36-22-18-16-14-12-10-11-13-15-17-21-35-57(75)46(4)59(77)44-56(74)43-53(71)33-25-32-52(70)42-55(73)41-51(69)31-24-30-49(67)39-48(66)28-23-29-50(68)40-54(72)34-26-38-64-62(63)65-60(78)37-20-9-7-2/h10-19,21-25,27-28,31,33,36,45-58,61,66-76,79H,6-9,20,26,29-30,32,34-35,37-44H2,1-5H3,(H3,63,64,65,78)/b11-10+,14-12+,15-13+,18-16+,21-17+,27-19+,28-23+,31-24+,33-25+,36-22+
InChIKeyCEYLJFILFAGIOA-VIWMMZAKSA-N
MW1114.51 g/mol
LogP5.85
Rot. Bonds45

About N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide

N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide (PubChem CID 59980895) has the molecular formula C62H103N3O14 and a molecular weight of 1114.51 g/mol. Its IUPAC name is N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide.

Molecular Properties

Compound NameN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide
PubChem CID59980895
Molecular FormulaC62H103N3O14
Molecular Weight1114.51 g/mol
Exact Mass1113.74
IUPAC NameN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide
SMILESCCC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)CCCCC
InChIInChI=1S/C62H103N3O14/c1-6-8-19-27-45(3)61(79)47(5)58(76)36-22-18-16-14-12-10-11-13-15-17-21-35-57(75)46(4)59(77)44-56(74)43-53(71)33-25-32-52(70)42-55(73)41-51(69)31-24-30-49(67)39-48(66)28-23-29-50(68)40-54(72)34-26-38-64-62(63)65-60(78)37-20-9-7-2/h10-19,21-25,27-28,31,33,36,45-58,61,66-76,79H,6-9,20,26,29-30,32,34-35,37-44H2,1-5H3,(H3,63,64,65,78)/b11-10+,14-12+,15-13+,18-16+,21-17+,27-19+,28-23+,31-24+,33-25+,36-22+
InChIKeyCEYLJFILFAGIOA-VIWMMZAKSA-N
XLogP5.85
TPSA327.31 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001114.51
LogP ≤ 55.85
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

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': 'polyene', 'substructure': 'N/A'}

Analyze N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide?
The IUPAC name of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide (CID 59980895) is N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide.
What is the SMILES notation for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide?
The canonical SMILES for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide is CCC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)CCCCC.
What is the InChIKey of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide?
The InChIKey is CEYLJFILFAGIOA-VIWMMZAKSA-N. The full InChI is InChI=1S/C62H103N3O14/c1-6-8-19-27-45(3)61(79)47(5)58(76)36-22-18-16-14-12-10-11-13-15-17-21-35-57(75)46(4)59(77)44-56(74)43-53(71)33-25-32-52(70)42-55(73)41-51(69)31-24-30-49(67)39-48(66)28-23-29-50(68)40-54(72)34-26-38-64-62(63)65-60(78)37-20-9-7-2/h10-19,21-25,27-28,31,33,36,45-58,61,66-76,79H,6-9,20,26,29-30,32,34-35,37-44H2,1-5H3,(H3,63,64,65,78)/b11-10+,14-12+,15-13+,18-16+,21-17+,27-19+,28-23+,31-24+,33-25+,36-22+.
What are the key properties of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide?
N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide has a molecular weight of 1114.51 g/mol, XLogP of 5.85, 45 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxodopentaconta-8,14,22,32,34,36,38,40,42,48-decaenyl]carbamimidoyl]hexanamide is sourced from PubChem (CID 59980895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).