(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid

C66H106N4O15 — CID 59980924

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid (PubChem CID 59980924) has the molecular formula C66H106N4O15 and a molecular weight of 1195.59 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid
• PubChem CID: 59980924
• Molecular Formula: C66H106N4O15
• Molecular Weight: 1195.59 g/mol
• Exact Mass: 1194.77
• IUPAC Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic 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/CC(O)C(C)/C(CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)C1OC1CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)=N\C(C)C)C(=O)O
• InChI: InChI=1S/C66H106N4O15/c1-45(2)70-58(48(5)59(79)35-23-19-15-10-8-7-9-11-16-20-24-36-60(80)49(6)63(82)46(3)28-21-17-13-12-14-18-22-29-47(4)65(83)84)42-55(76)39-51(72)31-26-32-52(73)40-56(77)43-61(81)64-62(85-64)44-57(78)41-53(74)33-25-30-50(71)38-54(75)34-27-37-69-66(67)68/h7-12,14-16,18-26,28-29,31,33,36,45-46,48-57,59-64,71-82H,13,17,27,30,32,34-35,37-44H2,1-6H3,(H,83,84)(H4,67,68,69)/b8-7+,11-9+,14-12+,15-10+,20-16+,22-18+,23-19+,28-21+,31-26+,33-25+,36-24+,47-29+,70-58-
• InChIKey: DQOGPKAVXSBMEF-GJLNXWABSA-N
• XLogP: 5.73
• TPSA: 369.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

The IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid (CID 59980924) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid.

What is the SMILES notation for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

The canonical SMILES for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic 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/CC(O)C(C)/C(CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)C1OC1CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)=N\C(C)C)C(=O)O.

What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

The InChIKey is DQOGPKAVXSBMEF-GJLNXWABSA-N. The full InChI is InChI=1S/C66H106N4O15/c1-45(2)70-58(48(5)59(79)35-23-19-15-10-8-7-9-11-16-20-24-36-60(80)49(6)63(82)46(3)28-21-17-13-12-14-18-22-29-47(4)65(83)84)42-55(76)39-51(72)31-26-32-52(73)40-56(77)43-61(81)64-62(85-64)44-57(78)41-53(74)33-25-30-50(71)38-54(75)34-27-37-69-66(67)68/h7-12,14-16,18-26,28-29,31,33,36,45-46,48-57,59-64,71-82H,13,17,27,30,32,34-35,37-44H2,1-6H3,(H,83,84)(H4,67,68,69)/b8-7+,11-9+,14-12+,15-10+,20-16+,22-18+,23-19+,28-21+,31-26+,33-25+,36-24+,47-29+,70-58-.

What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid has a molecular weight of 1195.59 g/mol, XLogP of 5.73, 46 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E)-43-[3-[(E)-13-(diaminomethylideneamino)-2,4,8,10-tetrahydroxytridec-5-enyl]oxiran-2-yl]-13,15,29,33,35,39,41,43-octahydroxy-2,12,14,30-tetramethyl-31-propan-2-yliminotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid is sourced from PubChem (CID 59980924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).