[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate

C66H109N3O16S — CID 59980919

IUPAC[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate
SMILESC=CCC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(OS(=O)(=O)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/C66H109N3O16S/c1-6-7-8-18-28-49(3)65(81)51(5)62(79)37-19-16-14-12-10-9-11-13-15-17-20-38-64(85-86(82,83)84)50(4)63(80)47-61(78)46-58(75)35-25-34-57(74)45-60(77)44-56(73)33-24-32-54(71)42-53(70)30-23-31-55(72)43-59(76)36-26-40-68-66(67)69-41-39-52-29-22-21-27-48(52)2/h6,9-20,23-25,28,30,33,35,37,48-62,64-65,70-79,81H,1,7-8,21-22,26-27,29,31-32,34,36,38-47H2,2-5H3,(H3,67,68,69)(H,82,83,84)/b11-9+,12-10+,15-13+,16-14+,20-17+,28-18+,30-23+,33-24+,35-25+,37-19+
InChIKeyULGWBIIKDZAXNR-DYBDJKPJSA-N
MW1232.67 g/mol
LogP6.95
Rot. Bonds47

About [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate

[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate (PubChem CID 59980919) has the molecular formula C66H109N3O16S and a molecular weight of 1232.67 g/mol. Its IUPAC name is [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate
PubChem CID59980919
Molecular FormulaC66H109N3O16S
Molecular Weight1232.67 g/mol
Exact Mass1231.75
IUPAC Name[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate
SMILESC=CCC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(OS(=O)(=O)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/C66H109N3O16S/c1-6-7-8-18-28-49(3)65(81)51(5)62(79)37-19-16-14-12-10-9-11-13-15-17-20-38-64(85-86(82,83)84)50(4)63(80)47-61(78)46-58(75)35-25-34-57(74)45-60(77)44-56(73)33-24-32-54(71)42-53(70)30-23-31-55(72)43-59(76)36-26-40-68-66(67)69-41-39-52-29-22-21-27-48(52)2/h6,9-20,23-25,28,30,33,35,37,48-62,64-65,70-79,81H,1,7-8,21-22,26-27,29,31-32,34,36,38-47H2,2-5H3,(H3,67,68,69)(H,82,83,84)/b11-9+,12-10+,15-13+,16-14+,20-17+,28-18+,30-23+,33-24+,35-25+,37-19+
InChIKeyULGWBIIKDZAXNR-DYBDJKPJSA-N
XLogP6.95
TPSA353.61 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001232.67
LogP ≤ 56.95
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': 'polyene', 'substructure': 'N/A'}

Analyze [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate with MolForge

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Related Compounds

[(3E,5E,7E,11E,17E,19E,21E,23E,25E,27E,37E,45E,51E)-59-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]amino]-14,16,34,36,40,42,44,48,50,54,56-undecahydroxy-3,13,15,31-tetramethyl-2,32-dioxononapentaconta-3,5,7,11,17,19,21,23,25,27,37,45,51-tridecaen-30-yl] hydrogen sulfate
CID 59980888
2-(2,2-dimethylpropyl)-1-[(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]guanidine
CID 59980889
[(4E,10E,12E,14E,16E,18E,20E,30E,38E,44E)-52-[[amino-(hexanoylamino)methylidene]amino]-7,9,27,29,33,35,37,41,43,47,49-undecahydroxy-6,8,24-trimethyl-25-oxodopentaconta-4,10,12,14,16,18,20,30,38,44-decaen-23-yl] hydrogen sulfate
CID 59980893
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
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
[(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate
CID 59980899
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
[(3E,7E,13E,15E,17E,19E,21E,23E,33E,41E,47E)-55-[[amino-[(2-amino-3-methylbutanoyl)amino]methylidene]amino]-10,12,30,32,36,38,40,44,46,50,52-undecahydroxy-9,11,27-trimethyl-28-oxopentapentaconta-1,3,7,13,15,17,19,21,23,33,41,47-dodecaen-26-yl] hydrogen sulfate
CID 59980914
N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide
CID 59980936
[(2E,6E,12E,14E,16E,18E,20E,22E,32E,40E,46E)-54-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-9,11,29,31,35,37,39,43,45,49,51-undecahydroxy-8,10,26-trimethyl-27-oxotetrapentaconta-2,6,12,14,16,18,20,22,32,40,46-undecaen-25-yl] hydrogen sulfate
CID 59980938
[(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate
CID 59980941
[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-(2,2-dimethylpropanoylamino)methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate
CID 59980946

Frequently Asked Questions

What is the IUPAC name of [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate?
The IUPAC name of [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate (CID 59980919) is [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate.
What is the SMILES notation for [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate?
The canonical SMILES for [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate is C=CCC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(OS(=O)(=O)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 [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate?
The InChIKey is ULGWBIIKDZAXNR-DYBDJKPJSA-N. The full InChI is InChI=1S/C66H109N3O16S/c1-6-7-8-18-28-49(3)65(81)51(5)62(79)37-19-16-14-12-10-9-11-13-15-17-20-38-64(85-86(82,83)84)50(4)63(80)47-61(78)46-58(75)35-25-34-57(74)45-60(77)44-56(73)33-24-32-54(71)42-53(70)30-23-31-55(72)43-59(76)36-26-40-68-66(67)69-41-39-52-29-22-21-27-48(52)2/h6,9-20,23-25,28,30,33,35,37,48-62,64-65,70-79,81H,1,7-8,21-22,26-27,29,31-32,34,36,38-47H2,2-5H3,(H3,67,68,69)(H,82,83,84)/b11-9+,12-10+,15-13+,16-14+,20-17+,28-18+,30-23+,33-24+,35-25+,37-19+.
What are the key properties of [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate?
[(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate has a molecular weight of 1232.67 g/mol, XLogP of 6.95, 47 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,11E,13E,15E,17E,19E,21E,31E,39E,45E)-53-[[amino-[2-(2-methylcyclohexyl)ethylamino]methylidene]amino]-8,10,28,30,34,36,38,42,44,48,50-undecahydroxy-7,9,25-trimethyl-26-oxotripentaconta-1,5,11,13,15,17,19,21,31,39,45-undecaen-24-yl] hydrogen sulfate is sourced from PubChem (CID 59980919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).