(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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

C198H313N9O52S2 — CID 158833609

IUPAC(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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
SMILESC/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)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)C(=O)O.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(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)C(=O)O.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(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC(N)NC(=O)CC1CCCCC1C)C(=O)O
InChIInChI=1S/C72H115N3O19S.C63H99N3O18S.C63H99N3O15/c1-51-30-24-25-33-56(51)44-69(87)75-72(73)74-43-29-40-63(82)46-59(78)35-26-34-57(76)45-58(77)36-27-37-60(79)47-64(83)48-61(80)38-28-39-62(81)49-65(84)50-67(86)54(4)68(94-95(91,92)93)42-23-19-15-10-8-6-7-9-14-18-22-41-66(85)55(5)70(88)52(2)31-20-16-12-11-13-17-21-32-53(3)71(89)90;1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65;1-45(27-19-15-11-10-12-16-20-28-46(2)62(80)81)61(79)48(4)59(77)37-22-18-14-9-7-5-6-8-13-17-21-36-58(76)47(3)60(78)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h6-11,13-15,17-23,26-28,31-32,34,37,39,41,51-52,54-66,68,70,72,74,76-85,88H,12,16,24-25,29-30,33,35-36,38,40,42-50,73H2,1-5H3,(H,75,87)(H,89,90)(H,91,92,93);5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83);5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,67-77,79H,11,15,26,30-31,33,35-36,38-44H2,1-4H3,(H,80,81)(H4,64,65,66)/b8-6+,9-7+,13-11+,15-10+,18-14+,21-17+,23-19+,31-20+,34-26+,37-27+,39-28+,41-22+,53-32+;7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+;6-5+,9-7+,12-10+,13-8+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+
InChIKeyIXIVUUPYWHIGPP-ZIMMCHRUSA-N
MW3715.83 g/mol
LogP17.25
Rot. Bonds143

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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 158833609) has the molecular formula C198H313N9O52S2 and a molecular weight of 3715.83 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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 CID158833609
Molecular FormulaC198H313N9O52S2
Molecular Weight3715.83 g/mol
Exact Mass3713.16
IUPAC Name(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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
SMILESC/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)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)C(=O)O.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(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)C(=O)O.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(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC(N)NC(=O)CC1CCCCC1C)C(=O)O
InChIInChI=1S/C72H115N3O19S.C63H99N3O18S.C63H99N3O15/c1-51-30-24-25-33-56(51)44-69(87)75-72(73)74-43-29-40-63(82)46-59(78)35-26-34-57(76)45-58(77)36-27-37-60(79)47-64(83)48-61(80)38-28-39-62(81)49-65(84)50-67(86)54(4)68(94-95(91,92)93)42-23-19-15-10-8-6-7-9-14-18-22-41-66(85)55(5)70(88)52(2)31-20-16-12-11-13-17-21-32-53(3)71(89)90;1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65;1-45(27-19-15-11-10-12-16-20-28-46(2)62(80)81)61(79)48(4)59(77)37-22-18-14-9-7-5-6-8-13-17-21-36-58(76)47(3)60(78)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h6-11,13-15,17-23,26-28,31-32,34,37,39,41,51-52,54-66,68,70,72,74,76-85,88H,12,16,24-25,29-30,33,35-36,38,40,42-50,73H2,1-5H3,(H,75,87)(H,89,90)(H,91,92,93);5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83);5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,67-77,79H,11,15,26,30-31,33,35-36,38-44H2,1-4H3,(H,80,81)(H4,64,65,66)/b8-6+,9-7+,13-11+,15-10+,18-14+,21-17+,23-19+,31-20+,34-26+,37-27+,39-28+,41-22+,53-32+;7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+;6-5+,9-7+,12-10+,13-8+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+
InChIKeyIXIVUUPYWHIGPP-ZIMMCHRUSA-N
XLogP17.25
TPSA1174.08 Ų
H-Bond Donors46
H-Bond Acceptors51
Rotatable Bonds143
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003715.83
LogP ≤ 517.25
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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 158833609) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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(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)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)C(=O)O.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(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N)C(=O)O.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(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC(N)NC(=O)CC1CCCCC1C)C(=O)O.
What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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 IXIVUUPYWHIGPP-ZIMMCHRUSA-N. The full InChI is InChI=1S/C72H115N3O19S.C63H99N3O18S.C63H99N3O15/c1-51-30-24-25-33-56(51)44-69(87)75-72(73)74-43-29-40-63(82)46-59(78)35-26-34-57(76)45-58(77)36-27-37-60(79)47-64(83)48-61(80)38-28-39-62(81)49-65(84)50-67(86)54(4)68(94-95(91,92)93)42-23-19-15-10-8-6-7-9-14-18-22-41-66(85)55(5)70(88)52(2)31-20-16-12-11-13-17-21-32-53(3)71(89)90;1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65;1-45(27-19-15-11-10-12-16-20-28-46(2)62(80)81)61(79)48(4)59(77)37-22-18-14-9-7-5-6-8-13-17-21-36-58(76)47(3)60(78)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h6-11,13-15,17-23,26-28,31-32,34,37,39,41,51-52,54-66,68,70,72,74,76-85,88H,12,16,24-25,29-30,33,35-36,38,40,42-50,73H2,1-5H3,(H,75,87)(H,89,90)(H,91,92,93);5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83);5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,67-77,79H,11,15,26,30-31,33,35-36,38-44H2,1-4H3,(H,80,81)(H4,64,65,66)/b8-6+,9-7+,13-11+,15-10+,18-14+,21-17+,23-19+,31-20+,34-26+,37-27+,39-28+,41-22+,53-32+;7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+;6-5+,9-7+,12-10+,13-8+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+.
What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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 3715.83 g/mol, XLogP of 17.25, 143 rotatable bonds, 46 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methyl]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,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid;(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-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 158833609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).