2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine

C68H111N3O13 — CID 59980898

IUPAC2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine
SMILESC=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)NCCC1CCCCC1C
InChIInChI=1S/C68H111N3O13/c1-6-7-8-9-17-20-30-51(3)67(84)53(5)65(82)40-22-19-16-14-12-10-11-13-15-18-21-39-64(81)52(4)66(83)49-63(80)48-60(77)37-27-36-59(76)47-62(79)46-58(75)35-26-34-56(73)44-55(72)32-25-33-57(74)45-61(78)38-28-42-70-68(69)71-43-41-54-31-24-23-29-50(54)2/h6-8,10-16,18-22,25-27,30,32,35,37,40,50-65,67,72-82,84H,1,9,17,23-24,28-29,31,33-34,36,38-39,41-49H2,2-5H3,(H3,69,70,71)/b8-7+,11-10+,14-12+,15-13+,19-16+,21-18+,30-20+,32-25+,35-26+,37-27+,40-22+
InChIKeyVOMNNZLHELVKHY-MXXVZUNRSA-N
MW1178.64 g/mol
LogP7.68
Rot. Bonds46

About 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine

2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine (PubChem CID 59980898) has the molecular formula C68H111N3O13 and a molecular weight of 1178.64 g/mol. Its IUPAC name is 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine
PubChem CID59980898
Molecular FormulaC68H111N3O13
Molecular Weight1178.64 g/mol
Exact Mass1177.81
IUPAC Name2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine
SMILESC=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)NCCC1CCCCC1C
InChIInChI=1S/C68H111N3O13/c1-6-7-8-9-17-20-30-51(3)67(84)53(5)65(82)40-22-19-16-14-12-10-11-13-15-18-21-39-64(81)52(4)66(83)49-63(80)48-60(77)37-27-36-59(76)47-62(79)46-58(75)35-26-34-56(73)44-55(72)32-25-33-57(74)45-61(78)38-28-42-70-68(69)71-43-41-54-31-24-23-29-50(54)2/h6-8,10-16,18-22,25-27,30,32,35,37,40,50-65,67,72-82,84H,1,9,17,23-24,28-29,31,33-34,36,38-39,41-49H2,2-5H3,(H3,69,70,71)/b8-7+,11-10+,14-12+,15-13+,19-16+,21-18+,30-20+,32-25+,35-26+,37-27+,40-22+
InChIKeyVOMNNZLHELVKHY-MXXVZUNRSA-N
XLogP7.68
TPSA310.24 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001178.64
LogP ≤ 57.68
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine?
The IUPAC name of 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine (CID 59980898) is 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine.
What is the SMILES notation for 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine?
The canonical SMILES for 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine is 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)NCCC1CCCCC1C.
What is the InChIKey of 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine?
The InChIKey is VOMNNZLHELVKHY-MXXVZUNRSA-N. The full InChI is InChI=1S/C68H111N3O13/c1-6-7-8-9-17-20-30-51(3)67(84)53(5)65(82)40-22-19-16-14-12-10-11-13-15-18-21-39-64(81)52(4)66(83)49-63(80)48-60(77)37-27-36-59(76)47-62(79)46-58(75)35-26-34-56(73)44-55(72)32-25-33-57(74)45-61(78)38-28-42-70-68(69)71-43-41-54-31-24-23-29-50(54)2/h6-8,10-16,18-22,25-27,30,32,35,37,40,50-65,67,72-82,84H,1,9,17,23-24,28-29,31,33-34,36,38-39,41-49H2,2-5H3,(H3,69,70,71)/b8-7+,11-10+,14-12+,15-13+,19-16+,21-18+,30-20+,32-25+,35-26+,37-27+,40-22+.
What are the key properties of 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine?
2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine has a molecular weight of 1178.64 g/mol, XLogP of 7.68, 46 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxopentapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]-1-[2-(2-methylcyclohexyl)ethyl]guanidine is sourced from PubChem (CID 59980898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).