(2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid

C63H99N3O15 — CID 171117859

IUPAC(2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid
SMILESC/C(=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@H](O)[C@H](C)C(=O)C[C@H](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@H](O)/C=C/C[C@H](O)/C=C/C[C@H](O)CCCN=C(N)N)C(=O)O
InChIInChI=1S/C63H99N3O15/c1-45(27-19-15-11-7-5-8-12-16-20-28-46(2)62(80)81)61(79)48(4)59(77)37-22-18-14-10-6-9-13-17-21-36-58(76)47(3)60(78)44-57(75)43-56(74)41-53(71)34-25-33-52(70)40-55(73)42-54(72)39-51(69)32-24-31-49(67)29-23-30-50(68)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,67-77,79H,11,15,26,30-31,33,35-36,38-44H2,1-4H3,(H,80,81)(H4,64,65,66)/b7-5+,10-6+,12-8+,13-9+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+/t45-,47-,48-,49+,50-,51+,52+,53+,54-,55-,56+,57+,58-,59+,61-/m0/s1
InChIKeyDPUZYHHRXSEMFC-AJGVJDAESA-N
MW1138.49 g/mol
LogP5.23
Rot. Bonds45

About (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid

(2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid (PubChem CID 171117859) has the molecular formula C63H99N3O15 and a molecular weight of 1138.49 g/mol. Its IUPAC name is (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid
PubChem CID171117859
Molecular FormulaC63H99N3O15
Molecular Weight1138.49 g/mol
Exact Mass1137.71
IUPAC Name(2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid
SMILESC/C(=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@H](O)[C@H](C)C(=O)C[C@H](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@H](O)/C=C/C[C@H](O)/C=C/C[C@H](O)CCCN=C(N)N)C(=O)O
InChIInChI=1S/C63H99N3O15/c1-45(27-19-15-11-7-5-8-12-16-20-28-46(2)62(80)81)61(79)48(4)59(77)37-22-18-14-10-6-9-13-17-21-36-58(76)47(3)60(78)44-57(75)43-56(74)41-53(71)34-25-33-52(70)40-55(73)42-54(72)39-51(69)32-24-31-49(67)29-23-30-50(68)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,67-77,79H,11,15,26,30-31,33,35-36,38-44H2,1-4H3,(H,80,81)(H4,64,65,66)/b7-5+,10-6+,12-8+,13-9+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+/t45-,47-,48-,49+,50-,51+,52+,53+,54-,55-,56+,57+,58-,59+,61-/m0/s1
InChIKeyDPUZYHHRXSEMFC-AJGVJDAESA-N
XLogP5.23
TPSA361.53 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001138.49
LogP ≤ 55.23
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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'}

Analyze (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid?
The IUPAC name of (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid (CID 171117859) is (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid.
What is the SMILES notation for (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid?
The canonical SMILES for (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid is C/C(=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@H](O)[C@H](C)C(=O)C[C@H](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@H](O)/C=C/C[C@H](O)/C=C/C[C@H](O)CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid?
The InChIKey is DPUZYHHRXSEMFC-AJGVJDAESA-N. The full InChI is InChI=1S/C63H99N3O15/c1-45(27-19-15-11-7-5-8-12-16-20-28-46(2)62(80)81)61(79)48(4)59(77)37-22-18-14-10-6-9-13-17-21-36-58(76)47(3)60(78)44-57(75)43-56(74)41-53(71)34-25-33-52(70)40-55(73)42-54(72)39-51(69)32-24-31-49(67)29-23-30-50(68)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,67-77,79H,11,15,26,30-31,33,35-36,38-44H2,1-4H3,(H,80,81)(H4,64,65,66)/b7-5+,10-6+,12-8+,13-9+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+/t45-,47-,48-,49+,50-,51+,52+,53+,54-,55-,56+,57+,58-,59+,61-/m0/s1.
What are the key properties of (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid?
(2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid has a molecular weight of 1138.49 g/mol, XLogP of 5.23, 45 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid is sourced from PubChem (CID 171117859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).