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

C72H115N3O19S — CID 72612958

IUPAC58-[[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
SMILESCC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(=O)(=O)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)CCCNC(N)NC(=O)CC1CCCCC1C)C(=O)O
InChIInChI=1S/C72H115N3O19S/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/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)
InChIKeyCSTVGPDJLAFSCK-UHFFFAOYSA-N
MW1358.78 g/mol
LogP6.95
Rot. Bonds51

About 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

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 (PubChem CID 72612958) has the molecular formula C72H115N3O19S and a molecular weight of 1358.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name58-[[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
PubChem CID72612958
Molecular FormulaC72H115N3O19S
Molecular Weight1358.78 g/mol
Exact Mass1357.78
IUPAC Name58-[[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
SMILESCC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(=O)(=O)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)CCCNC(N)NC(=O)CC1CCCCC1C)C(=O)O
InChIInChI=1S/C72H115N3O19S/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/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)
InChIKeyCSTVGPDJLAFSCK-UHFFFAOYSA-N
XLogP6.95
TPSA407.65 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001358.78
LogP ≤ 56.95
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 72612958) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(=O)(=O)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)CCCNC(N)NC(=O)CC1CCCCC1C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is CSTVGPDJLAFSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H115N3O19S/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/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).
What are the key properties of 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?
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 has a molecular weight of 1358.78 g/mol, XLogP of 6.95, 51 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72612958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).