(2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

C62H97NO18S — CID 162958191

About (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

(2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (PubChem CID 162958191) has the molecular formula C62H97NO18S and a molecular weight of 1176.51 g/mol. Its IUPAC name is (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
• PubChem CID: 162958191
• Molecular Formula: C62H97NO18S
• Molecular Weight: 1176.51 g/mol
• Exact Mass: 1175.64
• IUPAC Name: (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
• SMILES: C/C(=C\C=C\C=C\CC/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@H](OS(=O)(=O)O)[C@@H](C)C(=O)C[C@H](O)C[C@H](O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)/C=C/C[C@H](O)C[C@@H](O)/C=C/C[C@H](O)C[C@H](O)CCCN)C(=O)O
• InChI: InChI=1S/C62H97NO18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(76)77)61(75)48(4)58(73)36-21-17-13-8-6-5-7-9-14-18-22-37-60(81-82(78,79)80)47(3)59(74)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,64-73,75H,11,15,26,30-31,33,35,37-44,63H2,1-4H3,(H,76,77)(H,78,79,80)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45-,47+,48-,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,60+,61-/m1/s1
• InChIKey: RDEZRSOXSQHNOU-FTJIFOJZSA-N
• XLogP: 5.75
• TPSA: 366.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 46
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1176.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid?

The IUPAC name of (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (CID 162958191) is (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid.

What is the SMILES notation for (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid?

The canonical SMILES for (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is C/C(=C\C=C\C=C\CC/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@H](OS(=O)(=O)O)[C@@H](C)C(=O)C[C@H](O)C[C@H](O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)/C=C/C[C@H](O)C[C@@H](O)/C=C/C[C@H](O)C[C@H](O)CCCN)C(=O)O.

What is the InChIKey of (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid?

The InChIKey is RDEZRSOXSQHNOU-FTJIFOJZSA-N. The full InChI is InChI=1S/C62H97NO18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(76)77)61(75)48(4)58(73)36-21-17-13-8-6-5-7-9-14-18-22-37-60(81-82(78,79)80)47(3)59(74)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,64-73,75H,11,15,26,30-31,33,35,37-44,63H2,1-4H3,(H,76,77)(H,78,79,80)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45-,47+,48-,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,60+,61-/m1/s1.

What are the key properties of (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid?

(2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid has a molecular weight of 1176.51 g/mol, XLogP of 5.75, 46 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,10E,12R,13R,14R,15S,16E,18E,20E,22E,24E,26E,29S,30R,33R,35S,36E,39S,41S,43R,44E,47S,49R,50E,53S,55R)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is sourced from PubChem (CID 162958191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).