(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

C66H103N3O15 — CID 11480286

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-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-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (PubChem CID 11480286) has the molecular formula C66H103N3O15 and a molecular weight of 1178.56 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-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-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
• PubChem CID: 11480286
• Molecular Formula: C66H103N3O15
• Molecular Weight: 1178.56 g/mol
• Exact Mass: 1177.74
• IUPAC Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
• SMILES: CCCC/C=N\C(N)=N\CCCC(O)CC(O)C/C=C/C(O)CC(O)C/C=C/C(O)CC(O)CC(O)C/C=C/C(O)CC(O)C(=O)C(C)C(O)/C=C\C=C\C=C\C=C\C=C\C=C\C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C(\C)C(=O)O
• InChI: InChI=1S/C66H103N3O15/c1-6-7-25-41-68-66(67)69-42-29-38-57(75)44-54(72)33-26-32-52(70)43-53(71)34-27-35-55(73)45-59(77)46-56(74)36-28-37-58(76)47-62(80)64(82)51(5)61(79)40-24-20-16-11-9-8-10-15-19-23-39-60(78)50(4)63(81)48(2)30-21-17-13-12-14-18-22-31-49(3)65(83)84/h8-12,14-16,18-24,26-28,30-32,35,37,39-41,48,50-63,70-81H,6-7,13,17,25,29,33-34,36,38,42-47H2,1-5H3,(H2,67,69)(H,83,84)/b10-8+,11-9+,14-12+,19-15+,20-16+,22-18+,30-21+,32-26+,35-27+,37-28+,39-23+,40-24-,49-31+,68-41-
• InChIKey: MWSLXYOZUZNJKI-UZOAIHMESA-N
• XLogP: 6.76
• TPSA: 347.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1178.56
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-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-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (CID 11480286) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-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-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-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-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is CCCC/C=N\C(N)=N\CCCC(O)CC(O)C/C=C/C(O)CC(O)C/C=C/C(O)CC(O)CC(O)C/C=C/C(O)CC(O)C(=O)C(C)C(O)/C=C\C=C\C=C\C=C\C=C\C=C\C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/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-[[amino-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

The InChIKey is MWSLXYOZUZNJKI-UZOAIHMESA-N. The full InChI is InChI=1S/C66H103N3O15/c1-6-7-25-41-68-66(67)69-42-29-38-57(75)44-54(72)33-26-32-52(70)43-53(71)34-27-35-55(73)45-59(77)46-56(74)36-28-37-58(76)47-62(80)64(82)51(5)61(79)40-24-20-16-11-9-8-10-15-19-23-39-60(78)50(4)63(81)48(2)30-21-17-13-12-14-18-22-31-49(3)65(83)84/h8-12,14-16,18-24,26-28,30-32,35,37,39-41,48,50-63,70-81H,6-7,13,17,25,29,33-34,36,38,42-47H2,1-5H3,(H2,67,69)(H,83,84)/b10-8+,11-9+,14-12+,19-15+,20-16+,22-18+,30-21+,32-26+,35-27+,37-28+,39-23+,40-24-,49-31+,68-41-.

What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-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-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid has a molecular weight of 1178.56 g/mol, XLogP of 6.76, 46 rotatable bonds, 14 hydrogen bond donors, and 15 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-[(Z)-pentylideneamino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is sourced from PubChem (CID 11480286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).