(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid

C70H108N4O16 — CID 59980976

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid (PubChem CID 59980976) has the molecular formula C70H108N4O16 and a molecular weight of 1261.65 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid
• PubChem CID: 59980976
• Molecular Formula: C70H108N4O16
• Molecular Weight: 1261.65 g/mol
• Exact Mass: 1260.78
• IUPAC Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic 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)/C=C/CC(O)CC(O)C(O)C(O)CC(O)CC(O)CCCN=C(N)N)=N/Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C70H108N4O16/c1-49(29-20-15-11-10-12-16-21-30-50(2)69(89)90)67(87)52(4)64(84)39-25-18-14-9-7-5-6-8-13-17-24-38-63(83)51(3)62(74-48-53-31-22-19-23-32-53)45-60(81)43-56(77)34-26-33-54(75)41-59(80)42-55(76)35-27-36-58(79)46-65(85)68(88)66(86)47-61(82)44-57(78)37-28-40-73-70(71)72/h5-10,12-14,16-27,29-32,34-35,39,49,51-52,54-61,63-68,75-88H,11,15,28,33,36-38,40-48H2,1-4H3,(H,89,90)(H4,71,72,73)/b6-5+,9-7+,12-10+,13-8+,18-14+,21-16+,24-17+,29-20+,34-26+,35-27+,39-25+,50-30+,74-62+
• InChIKey: UUSWKCCVIOXOFT-CHYAXVQKSA-N
• XLogP: 5.47
• TPSA: 397.28 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1261.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid?

The IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid (CID 59980976) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid.

What is the SMILES notation for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid?

The canonical SMILES for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic 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)/C=C/CC(O)CC(O)C(O)C(O)CC(O)CC(O)CCCN=C(N)N)=N/Cc1ccccc1)C(=O)O.

What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid?

The InChIKey is UUSWKCCVIOXOFT-CHYAXVQKSA-N. The full InChI is InChI=1S/C70H108N4O16/c1-49(29-20-15-11-10-12-16-21-30-50(2)69(89)90)67(87)52(4)64(84)39-25-18-14-9-7-5-6-8-13-17-24-38-63(83)51(3)62(74-48-53-31-22-19-23-32-53)45-60(81)43-56(77)34-26-33-54(75)41-59(80)42-55(76)35-27-36-58(79)46-65(85)68(88)66(86)47-61(82)44-57(78)37-28-40-73-70(71)72/h5-10,12-14,16-27,29-32,34-35,39,49,51-52,54-61,63-68,75-88H,11,15,28,33,36-38,40-48H2,1-4H3,(H,89,90)(H4,71,72,73)/b6-5+,9-7+,12-10+,13-8+,18-14+,21-16+,24-17+,29-20+,34-26+,35-27+,39-25+,50-30+,74-62+.

What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid?

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid has a molecular weight of 1261.65 g/mol, XLogP of 5.47, 48 rotatable bonds, 17 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,26E,36E,44E)-31-benzylimino-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,50,51,53,55-tetradecahydroxy-2,12,14,30-tetramethyloctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid is sourced from PubChem (CID 59980976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).