[(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

C63H105N3O16S — CID 59980938

IUPAC[(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
SMILESC/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(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)CCCN/C(N)=N/CC(C)(C)C
InChIInChI=1S/C63H105N3O16S/c1-8-9-10-18-21-28-46(2)61(78)48(4)58(76)36-22-19-16-14-12-11-13-15-17-20-23-37-60(82-83(79,80)81)47(3)59(77)44-57(75)43-54(72)34-26-33-53(71)42-56(74)41-52(70)32-25-31-50(68)39-49(67)29-24-30-51(69)40-55(73)35-27-38-65-62(64)66-45-63(5,6)7/h8-9,11-17,19-26,28-29,32,34,36,46-58,60-61,67-76,78H,10,18,27,30-31,33,35,37-45H2,1-7H3,(H3,64,65,66)(H,79,80,81)/b9-8+,13-11+,14-12+,17-15+,19-16+,23-20+,28-21+,29-24+,32-25+,34-26+,36-22+
InChIKeyAIFCZVVYLZSYDY-FYMPVVSTSA-N
MW1192.60 g/mol
LogP6.17
Rot. Bonds45

About [(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

[(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 (PubChem CID 59980938) has the molecular formula C63H105N3O16S and a molecular weight of 1192.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59980938
Molecular FormulaC63H105N3O16S
Molecular Weight1192.60 g/mol
Exact Mass1191.72
IUPAC Name[(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
SMILESC/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(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)CCCN/C(N)=N/CC(C)(C)C
InChIInChI=1S/C63H105N3O16S/c1-8-9-10-18-21-28-46(2)61(78)48(4)58(76)36-22-19-16-14-12-11-13-15-17-20-23-37-60(82-83(79,80)81)47(3)59(77)44-57(75)43-54(72)34-26-33-53(71)42-56(74)41-52(70)32-25-31-50(68)39-49(67)29-24-30-51(69)40-55(73)35-27-38-65-62(64)66-45-63(5,6)7/h8-9,11-17,19-26,28-29,32,34,36,46-58,60-61,67-76,78H,10,18,27,30-31,33,35,37-45H2,1-7H3,(H3,64,65,66)(H,79,80,81)/b9-8+,13-11+,14-12+,17-15+,19-16+,23-20+,28-21+,29-24+,32-25+,34-26+,36-22+
InChIKeyAIFCZVVYLZSYDY-FYMPVVSTSA-N
XLogP6.17
TPSA353.61 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.60
LogP ≤ 56.17
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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is 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(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)CCCN/C(N)=N/CC(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is AIFCZVVYLZSYDY-FYMPVVSTSA-N. The full InChI is InChI=1S/C63H105N3O16S/c1-8-9-10-18-21-28-46(2)61(78)48(4)58(76)36-22-19-16-14-12-11-13-15-17-20-23-37-60(82-83(79,80)81)47(3)59(77)44-57(75)43-54(72)34-26-33-53(71)42-56(74)41-52(70)32-25-31-50(68)39-49(67)29-24-30-51(69)40-55(73)35-27-38-65-62(64)66-45-63(5,6)7/h8-9,11-17,19-26,28-29,32,34,36,46-58,60-61,67-76,78H,10,18,27,30-31,33,35,37-45H2,1-7H3,(H3,64,65,66)(H,79,80,81)/b9-8+,13-11+,14-12+,17-15+,19-16+,23-20+,28-21+,29-24+,32-25+,34-26+,36-22+.
What are the key properties of [(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?
[(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 has a molecular weight of 1192.60 g/mol, XLogP of 6.17, 45 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59980938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).