58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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

C72H113N3O16 — CID 72613022

IUPAC58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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
SMILESCC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)CC1CCCCC1C)C(=O)O
InChIInChI=1S/C72H113N3O16/c1-51-30-24-25-33-56(51)44-69(88)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)50-68(87)54(4)66(85)41-22-18-14-9-7-6-8-10-15-19-23-42-67(86)55(5)70(89)52(2)31-20-16-12-11-13-17-21-32-53(3)71(90)91/h6-11,13-15,17-23,26-28,31-32,34,37,39,42,51-52,54-67,70,76-86,89H,12,16,24-25,29-30,33,35-36,38,40-41,43-50H2,1-5H3,(H,90,91)(H3,73,74,75,88)
InChIKeyOQYZOXRJSWSMIT-UHFFFAOYSA-N
MW1276.70 g/mol
LogP7.61
Rot. Bonds47

About 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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

58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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 (PubChem CID 72613022) has the molecular formula C72H113N3O16 and a molecular weight of 1276.70 g/mol. Its IUPAC name is 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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.

Molecular Properties

Compound Name58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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
PubChem CID72613022
Molecular FormulaC72H113N3O16
Molecular Weight1276.70 g/mol
Exact Mass1275.81
IUPAC Name58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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
SMILESCC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)CC1CCCCC1C)C(=O)O
InChIInChI=1S/C72H113N3O16/c1-51-30-24-25-33-56(51)44-69(88)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)50-68(87)54(4)66(85)41-22-18-14-9-7-6-8-10-15-19-23-42-67(86)55(5)70(89)52(2)31-20-16-12-11-13-17-21-32-53(3)71(90)91/h6-11,13-15,17-23,26-28,31-32,34,37,39,42,51-52,54-67,70,76-86,89H,12,16,24-25,29-30,33,35-36,38,40-41,43-50H2,1-5H3,(H,90,91)(H3,73,74,75,88)
InChIKeyOQYZOXRJSWSMIT-UHFFFAOYSA-N
XLogP7.61
TPSA364.61 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001276.70
LogP ≤ 57.61
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 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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?
The IUPAC name of 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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 (CID 72613022) is 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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.
What is the SMILES notation for 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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?
The canonical SMILES for 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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 is CC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)CC1CCCCC1C)C(=O)O.
What is the InChIKey of 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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?
The InChIKey is OQYZOXRJSWSMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H113N3O16/c1-51-30-24-25-33-56(51)44-69(88)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)50-68(87)54(4)66(85)41-22-18-14-9-7-6-8-10-15-19-23-42-67(86)55(5)70(89)52(2)31-20-16-12-11-13-17-21-32-53(3)71(90)91/h6-11,13-15,17-23,26-28,31-32,34,37,39,42,51-52,54-67,70,76-86,89H,12,16,24-25,29-30,33,35-36,38,40-41,43-50H2,1-5H3,(H,90,91)(H3,73,74,75,88).
What are the key properties of 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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?
58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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 has a molecular weight of 1276.70 g/mol, XLogP of 7.61, 47 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 58-[[amino-[[2-(2-methylcyclohexyl)acetyl]amino]methylidene]amino]-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 is sourced from PubChem (CID 72613022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).