(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-oxotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid

C63H99N3O16 — CID 59980921

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-oxotritetraconta-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-oxotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid (PubChem CID 59980921) has the molecular formula C63H99N3O16 and a molecular weight of 1154.49 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-oxotritetraconta-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-oxotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid
• PubChem CID: 59980921
• Molecular Formula: C63H99N3O16
• Molecular Weight: 1154.49 g/mol
• Exact Mass: 1153.70
• 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-oxotritetraconta-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(=O)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)C(=O)O
• InChI: InChI=1S/C63H99N3O16/c1-43(26-19-15-11-10-12-16-20-27-44(2)62(80)81)60(79)46(4)56(76)34-22-18-14-9-7-5-6-8-13-17-21-33-55(75)45(3)57(77)40-52(72)37-48(68)29-24-30-49(69)38-53(73)41-58(78)61-59(82-61)42-54(74)39-50(70)31-23-28-47(67)36-51(71)32-25-35-66-63(64)65/h5-10,12-14,16-24,26-27,29,31,34,43,45-56,58-61,67-76,78-79H,11,15,25,28,30,32-33,35-42H2,1-4H3,(H,80,81)(H4,64,65,66)/b6-5+,9-7+,12-10+,13-8+,18-14+,20-16+,21-17+,26-19+,29-24+,31-23+,34-22+,44-27+
• InChIKey: HUSVEUPJJLDRNP-MIJQIFOMSA-N
• XLogP: 4.45
• TPSA: 374.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.49
LogP ≤ 5	4.45
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-oxotritetraconta-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-oxotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid (CID 59980921) 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-oxotritetraconta-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-oxotritetraconta-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-oxotritetraconta-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(=O)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)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-oxotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid?

The InChIKey is HUSVEUPJJLDRNP-MIJQIFOMSA-N. The full InChI is InChI=1S/C63H99N3O16/c1-43(26-19-15-11-10-12-16-20-27-44(2)62(80)81)60(79)46(4)56(76)34-22-18-14-9-7-5-6-8-13-17-21-33-55(75)45(3)57(77)40-52(72)37-48(68)29-24-30-49(69)38-53(73)41-58(78)61-59(82-61)42-54(74)39-50(70)31-23-28-47(67)36-51(71)32-25-35-66-63(64)65/h5-10,12-14,16-24,26-27,29,31,34,43,45-56,58-61,67-76,78-79H,11,15,25,28,30,32-33,35-42H2,1-4H3,(H,80,81)(H4,64,65,66)/b6-5+,9-7+,12-10+,13-8+,18-14+,20-16+,21-17+,26-19+,29-24+,31-23+,34-22+,44-27+.

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-oxotritetraconta-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-oxotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid has a molecular weight of 1154.49 g/mol, XLogP of 4.45, 45 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-oxotritetraconta-2,4,6,10,16,18,20,22,24,26,36-undecaenoic acid is sourced from PubChem (CID 59980921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).