N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide

C73H115N3O15 — CID 59980913

IUPACN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide
SMILESCC(=O)/C(C)=C/C=C/C=C/CC/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)CC1CCCCC1C
InChIInChI=1S/C73H115N3O15/c1-52(57(6)77)31-21-17-13-12-14-18-22-33-54(3)72(91)56(5)69(88)43-24-20-16-11-9-7-8-10-15-19-23-42-68(87)55(4)70(89)51-67(86)50-64(83)40-29-39-63(82)49-66(85)48-62(81)38-28-37-60(79)46-59(78)35-27-36-61(80)47-65(84)41-30-44-75-73(74)76-71(90)45-58-34-26-25-32-53(58)2/h7-13,15-17,19-24,27-29,31,33,35,38,40,43,53-56,58-69,72,78-88,91H,14,18,25-26,30,32,34,36-37,39,41-42,44-51H2,1-6H3,(H3,74,75,76,90)/b8-7+,11-9+,13-12+,15-10+,20-16+,21-17+,23-19+,33-22+,35-27+,38-28+,40-29+,43-24+,52-31+
InChIKeyWRHUDPJDNHSSJG-BHZGAWNPSA-N
MW1274.73 g/mol
LogP8.11
Rot. Bonds47

About N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide

N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide (PubChem CID 59980913) has the molecular formula C73H115N3O15 and a molecular weight of 1274.73 g/mol. Its IUPAC name is N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound NameN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide
PubChem CID59980913
Molecular FormulaC73H115N3O15
Molecular Weight1274.73 g/mol
Exact Mass1273.83
IUPAC NameN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide
SMILESCC(=O)/C(C)=C/C=C/C=C/CC/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)CC1CCCCC1C
InChIInChI=1S/C73H115N3O15/c1-52(57(6)77)31-21-17-13-12-14-18-22-33-54(3)72(91)56(5)69(88)43-24-20-16-11-9-7-8-10-15-19-23-42-68(87)55(4)70(89)51-67(86)50-64(83)40-29-39-63(82)49-66(85)48-62(81)38-28-37-60(79)46-59(78)35-27-36-61(80)47-65(84)41-30-44-75-73(74)76-71(90)45-58-34-26-25-32-53(58)2/h7-13,15-17,19-24,27-29,31,33,35,38,40,43,53-56,58-69,72,78-88,91H,14,18,25-26,30,32,34,36-37,39,41-42,44-51H2,1-6H3,(H3,74,75,76,90)/b8-7+,11-9+,13-12+,15-10+,20-16+,21-17+,23-19+,33-22+,35-27+,38-28+,40-29+,43-24+,52-31+
InChIKeyWRHUDPJDNHSSJG-BHZGAWNPSA-N
XLogP8.11
TPSA344.38 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001274.73
LogP ≤ 58.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

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 N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide 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,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide?
The IUPAC name of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide (CID 59980913) is N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide?
The canonical SMILES for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide is CC(=O)/C(C)=C/C=C/C=C/CC/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)CC1CCCCC1C.
What is the InChIKey of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide?
The InChIKey is WRHUDPJDNHSSJG-BHZGAWNPSA-N. The full InChI is InChI=1S/C73H115N3O15/c1-52(57(6)77)31-21-17-13-12-14-18-22-33-54(3)72(91)56(5)69(88)43-24-20-16-11-9-7-8-10-15-19-23-42-68(87)55(4)70(89)51-67(86)50-64(83)40-29-39-63(82)49-66(85)48-62(81)38-28-37-60(79)46-59(78)35-27-36-61(80)47-65(84)41-30-44-75-73(74)76-71(90)45-58-34-26-25-32-53(58)2/h7-13,15-17,19-24,27-29,31,33,35,38,40,43,53-56,58-69,72,78-88,91H,14,18,25-26,30,32,34,36-37,39,41-42,44-51H2,1-6H3,(H3,74,75,76,90)/b8-7+,11-9+,13-12+,15-10+,20-16+,21-17+,23-19+,33-22+,35-27+,38-28+,40-29+,43-24+,52-31+.
What are the key properties of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide?
N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide has a molecular weight of 1274.73 g/mol, XLogP of 8.11, 47 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]-2-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 59980913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).