(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide

C71H110N4O20 — CID 10057266

About (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide

(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide (PubChem CID 10057266) has the molecular formula C71H110N4O20 and a molecular weight of 1339.67 g/mol. Its IUPAC name is (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide
• PubChem CID: 10057266
• Molecular Formula: C71H110N4O20
• Molecular Weight: 1339.67 g/mol
• Exact Mass: 1338.77
• IUPAC Name: (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide
• SMILES: CC(/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N
• InChI: InChI=1S/C71H110N4O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(89)75-65-60(86)36-37-61(65)87)66(90)48(3)59(85)33-21-17-13-9-7-10-14-18-22-34-63(95-70-69(93)68(92)67(91)49(4)94-70)47(2)62(88)45-58(84)44-57(83)42-53(79)31-25-30-52(78)41-56(82)43-55(81)40-51(77)29-24-28-50(76)39-54(80)32-26-38-74-71(72)73/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,76-86,90-93H,12,16,26,28,30,32,34,36-45H2,1-4H3,(H,75,89)(H4,72,73,74)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+
• InChIKey: GPEKVJIUIPOSIJ-LCNMIWJKSA-N
• XLogP: 3.30
• TPSA: 449.55 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.67
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

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,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide?

The IUPAC name of (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide (CID 10057266) is (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide.

What is the SMILES notation for (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide?

The canonical SMILES for (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide is CC(/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N.

What is the InChIKey of (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide?

The InChIKey is GPEKVJIUIPOSIJ-LCNMIWJKSA-N. The full InChI is InChI=1S/C71H110N4O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(89)75-65-60(86)36-37-61(65)87)66(90)48(3)59(85)33-21-17-13-9-7-10-14-18-22-34-63(95-70-69(93)68(92)67(91)49(4)94-70)47(2)62(88)45-58(84)44-57(83)42-53(79)31-25-30-52(78)41-56(82)43-55(81)40-51(77)29-24-28-50(76)39-54(80)32-26-38-74-71(72)73/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,76-86,90-93H,12,16,26,28,30,32,34,36-45H2,1-4H3,(H,75,89)(H4,72,73,74)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+.

What are the key properties of (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide?

(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide has a molecular weight of 1339.67 g/mol, XLogP of 3.30, 47 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E,38E,48E)-56-(diaminomethylideneamino)-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16,30-trimethyl-31-oxo-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide is sourced from PubChem (CID 10057266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).