(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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

C70H109N3O19S — CID 11159203

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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 11159203) has the molecular formula C70H109N3O19S and a molecular weight of 1328.71 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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: 11159203
• Molecular Formula: C70H109N3O19S
• Molecular Weight: 1328.71 g/mol
• Exact Mass: 1327.74
• IUPAC Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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
• SMILES: 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)CCC/N=C(\N)NC(=O)CC1CCCCC1C)C(=O)O
• InChI: InChI=1S/C70H109N3O19S/c1-49-29-23-24-32-54(49)43-66(84)73-70(71)72-42-28-39-60(79)45-57(76)34-25-33-55(74)44-56(75)35-26-36-58(77)46-62(81)47-59(78)37-27-38-61(80)48-64(83)68(86)53(5)65(92-93(89,90)91)41-22-18-14-9-7-6-8-13-17-21-40-63(82)52(4)67(85)50(2)30-19-15-11-10-12-16-20-31-51(3)69(87)88/h6-10,12-14,16-22,25-27,30-31,33,36,38,40-41,49-50,52-65,67,74-83,85H,11,15,23-24,28-29,32,34-35,37,39,42-48H2,1-5H3,(H,87,88)(H,89,90,91)(H3,71,72,73,84)/b8-6+,9-7+,12-10+,17-13+,18-14+,20-16+,30-19+,33-25+,36-26+,38-27+,40-21+,41-22-,51-31+
• InChIKey: SHOGEWREMNZPQD-GPLSNLBBSA-N
• XLogP: 6.66
• TPSA: 407.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1328.71
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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 11159203) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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)CCC/N=C(\N)NC(=O)CC1CCCCC1C)C(=O)O.

What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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 SHOGEWREMNZPQD-GPLSNLBBSA-N. The full InChI is InChI=1S/C70H109N3O19S/c1-49-29-23-24-32-54(49)43-66(84)73-70(71)72-42-28-39-60(79)45-57(76)34-25-33-55(74)44-56(75)35-26-36-58(77)46-62(81)47-59(78)37-27-38-61(80)48-64(83)68(86)53(5)65(92-93(89,90)91)41-22-18-14-9-7-6-8-13-17-21-40-63(82)52(4)67(85)50(2)30-19-15-11-10-12-16-20-31-51(3)69(87)88/h6-10,12-14,16-22,25-27,30-31,33,36,38,40-41,49-50,52-65,67,74-83,85H,11,15,23-24,28-29,32,34-35,37,39,42-48H2,1-5H3,(H,87,88)(H,89,90,91)(H3,71,72,73,84)/b8-6+,9-7+,12-10+,17-13+,18-14+,20-16+,30-19+,33-25+,36-26+,38-27+,40-21+,41-22-,51-31+.

What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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 1328.71 g/mol, XLogP of 6.66, 47 rotatable bonds, 15 hydrogen bond donors, and 18 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-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]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 11159203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).