(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

C66H105N3O18S — CID 11205606

IUPAC(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
SMILESC/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\C(OS(=O)(=O)O)C(C)C(=O)C(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)C(=O)O
InChIInChI=1S/C66H105N3O18S/c1-47(29-21-17-13-12-14-18-22-30-48(2)64(82)83)62(80)49(3)59(78)38-23-19-15-10-8-9-11-16-20-24-39-61(87-88(84,85)86)50(4)63(81)60(79)45-57(76)36-27-35-55(74)44-58(77)43-54(73)34-26-33-52(71)41-51(70)31-25-32-53(72)42-56(75)37-28-40-68-65(67)69-46-66(5,6)7/h8-12,14-16,18-27,29-31,34,36,38-39,47,49-62,70-80H,13,17,28,32-33,35,37,40-46H2,1-7H3,(H,82,83)(H3,67,68,69)(H,84,85,86)/b10-8+,11-9+,14-12+,19-15+,20-16+,22-18+,29-21+,31-25+,34-26+,36-27+,38-23+,39-24-,48-30+
InChIKeyQKVZXBINQIBBCB-FRQFNDAESA-N
MW1260.64 g/mol
LogP5.96
Rot. Bonds46

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (PubChem CID 11205606) has the molecular formula C66H105N3O18S and a molecular weight of 1260.64 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
PubChem CID11205606
Molecular FormulaC66H105N3O18S
Molecular Weight1260.64 g/mol
Exact Mass1259.71
IUPAC Name(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
SMILESC/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\C(OS(=O)(=O)O)C(C)C(=O)C(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)C(=O)O
InChIInChI=1S/C66H105N3O18S/c1-47(29-21-17-13-12-14-18-22-30-48(2)64(82)83)62(80)49(3)59(78)38-23-19-15-10-8-9-11-16-20-24-39-61(87-88(84,85)86)50(4)63(81)60(79)45-57(76)36-27-35-55(74)44-58(77)43-54(73)34-26-33-52(71)41-51(70)31-25-32-53(72)42-56(75)37-28-40-68-65(67)69-46-66(5,6)7/h8-12,14-16,18-27,29-31,34,36,38-39,47,49-62,70-80H,13,17,28,32-33,35,37,40-46H2,1-7H3,(H,82,83)(H3,67,68,69)(H,84,85,86)/b10-8+,11-9+,14-12+,19-15+,20-16+,22-18+,29-21+,31-25+,34-26+,36-27+,38-23+,39-24-,48-30+
InChIKeyQKVZXBINQIBBCB-FRQFNDAESA-N
XLogP5.96
TPSA390.91 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds46
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001260.64
LogP ≤ 55.96
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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 (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?
The IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (CID 11205606) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid.
What is the SMILES notation for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?
The canonical SMILES for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is 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\C(OS(=O)(=O)O)C(C)C(=O)C(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)C(=O)O.
What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?
The InChIKey is QKVZXBINQIBBCB-FRQFNDAESA-N. The full InChI is InChI=1S/C66H105N3O18S/c1-47(29-21-17-13-12-14-18-22-30-48(2)64(82)83)62(80)49(3)59(78)38-23-19-15-10-8-9-11-16-20-24-39-61(87-88(84,85)86)50(4)63(81)60(79)45-57(76)36-27-35-55(74)44-58(77)43-54(73)34-26-33-52(71)41-51(70)31-25-32-53(72)42-56(75)37-28-40-68-65(67)69-46-66(5,6)7/h8-12,14-16,18-27,29-31,34,36,38-39,47,49-62,70-80H,13,17,28,32-33,35,37,40-46H2,1-7H3,(H,82,83)(H3,67,68,69)(H,84,85,86)/b10-8+,11-9+,14-12+,19-15+,20-16+,22-18+,29-21+,31-25+,34-26+,36-27+,38-23+,39-24-,48-30+.
What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?
(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid has a molecular weight of 1260.64 g/mol, XLogP of 5.96, 46 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-13,15,31,33,37,39,41,45,47,51,53-undecahydroxy-2,12,14,29-tetramethyl-30-oxo-28-sulfooxyhexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is sourced from PubChem (CID 11205606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).