(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

C70H109N3O16 — CID 11205604

IUPAC(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-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\C(O)C(C)C(=O)C(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)CC1CCCCC1C)C(=O)O
InChIInChI=1S/C70H109N3O16/c1-49-29-23-24-32-54(49)43-66(85)73-70(71)72-42-28-39-60(79)45-57(76)34-25-33-55(74)44-56(75)35-26-36-58(77)46-62(81)47-59(78)37-27-38-61(80)48-65(84)68(87)53(5)64(83)41-22-18-14-9-7-6-8-13-17-21-40-63(82)52(4)67(86)50(2)30-19-15-11-10-12-16-20-31-51(3)69(88)89/h6-10,12-14,16-22,25-27,30-31,33,36,38,40-41,49-50,52-65,67,74-84,86H,11,15,23-24,28-29,32,34-35,37,39,42-48H2,1-5H3,(H,88,89)(H3,71,72,73,85)/b8-6+,9-7+,12-10+,17-13+,18-14+,20-16+,30-19+,33-25+,36-26+,38-27+,40-21+,41-22-,51-31+
InChIKeyUDFQDJHVCVWDFH-GPLSNLBBSA-N
MW1248.65 g/mol
LogP6.83
Rot. Bonds45

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (PubChem CID 11205604) has the molecular formula C70H109N3O16 and a molecular weight of 1248.65 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
PubChem CID11205604
Molecular FormulaC70H109N3O16
Molecular Weight1248.65 g/mol
Exact Mass1247.78
IUPAC Name(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-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\C(O)C(C)C(=O)C(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)CC1CCCCC1C)C(=O)O
InChIInChI=1S/C70H109N3O16/c1-49-29-23-24-32-54(49)43-66(85)73-70(71)72-42-28-39-60(79)45-57(76)34-25-33-55(74)44-56(75)35-26-36-58(77)46-62(81)47-59(78)37-27-38-61(80)48-65(84)68(87)53(5)64(83)41-22-18-14-9-7-6-8-13-17-21-40-63(82)52(4)67(86)50(2)30-19-15-11-10-12-16-20-31-51(3)69(88)89/h6-10,12-14,16-22,25-27,30-31,33,36,38,40-41,49-50,52-65,67,74-84,86H,11,15,23-24,28-29,32,34-35,37,39,42-48H2,1-5H3,(H,88,89)(H3,71,72,73,85)/b8-6+,9-7+,12-10+,17-13+,18-14+,20-16+,30-19+,33-25+,36-26+,38-27+,40-21+,41-22-,51-31+
InChIKeyUDFQDJHVCVWDFH-GPLSNLBBSA-N
XLogP6.83
TPSA364.61 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001248.65
LogP ≤ 56.83
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

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,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-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,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?
The IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (CID 11205604) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid.
What is the SMILES notation for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?
The canonical SMILES for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-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\C(O)C(C)C(=O)C(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)CC1CCCCC1C)C(=O)O.
What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?
The InChIKey is UDFQDJHVCVWDFH-GPLSNLBBSA-N. The full InChI is InChI=1S/C70H109N3O16/c1-49-29-23-24-32-54(49)43-66(85)73-70(71)72-42-28-39-60(79)45-57(76)34-25-33-55(74)44-56(75)35-26-36-58(77)46-62(81)47-59(78)37-27-38-61(80)48-65(84)68(87)53(5)64(83)41-22-18-14-9-7-6-8-13-17-21-40-63(82)52(4)67(86)50(2)30-19-15-11-10-12-16-20-31-51(3)69(88)89/h6-10,12-14,16-22,25-27,30-31,33,36,38,40-41,49-50,52-65,67,74-84,86H,11,15,23-24,28-29,32,34-35,37,39,42-48H2,1-5H3,(H,88,89)(H3,71,72,73,85)/b8-6+,9-7+,12-10+,17-13+,18-14+,20-16+,30-19+,33-25+,36-26+,38-27+,40-21+,41-22-,51-31+.
What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?
(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid has a molecular weight of 1248.65 g/mol, XLogP of 6.83, 45 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is sourced from PubChem (CID 11205604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).