27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid

C56H84O7 — CID 162986947

IUPAC27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid
SMILESCCCC1C2(O)CC(O)C3(CO)C1(CCC14C#CCC(CCC5CCCCC5)CCC5(CCC13C)C1CC(C)(C(=O)O)CCC1(C)CCC54C)C(Cc1ccc(CCOC)cc1)O2
InChIInChI=1S/C56H84O7/c1-7-12-43-54-33-32-53-24-11-15-40(17-16-39-13-9-8-10-14-39)22-25-52(44-36-49(3,47(59)60)27-26-48(44,2)28-29-50(52,53)4)31-30-51(53,5)55(54,38-57)45(58)37-56(43,61)63-46(54)35-42-20-18-41(19-21-42)23-34-62-6/h18-21,39-40,43-46,57-58,61H,7-10,12-17,22-23,25-38H2,1-6H3,(H,59,60)
InChIKeyFMPUIWAHHZBYSO-UHFFFAOYSA-N
MW869.28 g/mol
LogP11.08
Rot. Bonds12

About 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid

27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid (PubChem CID 162986947) has the molecular formula C56H84O7 and a molecular weight of 869.28 g/mol. Its IUPAC name is 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid.

Molecular Properties

Compound Name27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid
PubChem CID162986947
Molecular FormulaC56H84O7
Molecular Weight869.28 g/mol
Exact Mass868.62
IUPAC Name27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid
SMILESCCCC1C2(O)CC(O)C3(CO)C1(CCC14C#CCC(CCC5CCCCC5)CCC5(CCC13C)C1CC(C)(C(=O)O)CCC1(C)CCC54C)C(Cc1ccc(CCOC)cc1)O2
InChIInChI=1S/C56H84O7/c1-7-12-43-54-33-32-53-24-11-15-40(17-16-39-13-9-8-10-14-39)22-25-52(44-36-49(3,47(59)60)27-26-48(44,2)28-29-50(52,53)4)31-30-51(53,5)55(54,38-57)45(58)37-56(43,61)63-46(54)35-42-20-18-41(19-21-42)23-34-62-6/h18-21,39-40,43-46,57-58,61H,7-10,12-17,22-23,25-38H2,1-6H3,(H,59,60)
InChIKeyFMPUIWAHHZBYSO-UHFFFAOYSA-N
XLogP11.08
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.28
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid?
The IUPAC name of 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid (CID 162986947) is 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid.
What is the SMILES notation for 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid?
The canonical SMILES for 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid is CCCC1C2(O)CC(O)C3(CO)C1(CCC14C#CCC(CCC5CCCCC5)CCC5(CCC13C)C1CC(C)(C(=O)O)CCC1(C)CCC54C)C(Cc1ccc(CCOC)cc1)O2.
What is the InChIKey of 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid?
The InChIKey is FMPUIWAHHZBYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84O7/c1-7-12-43-54-33-32-53-24-11-15-40(17-16-39-13-9-8-10-14-39)22-25-52(44-36-49(3,47(59)60)27-26-48(44,2)28-29-50(52,53)4)31-30-51(53,5)55(54,38-57)45(58)37-56(43,61)63-46(54)35-42-20-18-41(19-21-42)23-34-62-6/h18-21,39-40,43-46,57-58,61H,7-10,12-17,22-23,25-38H2,1-6H3,(H,59,60).
What are the key properties of 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid?
27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid has a molecular weight of 869.28 g/mol, XLogP of 11.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(2-cyclohexylethyl)-7,9-dihydroxy-10-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-11,17,20,23-tetramethyl-30-propyl-6-oxaheptacyclo[12.9.6.14,7.01,11.04,10.014,23.015,20]triacont-24-yne-17-carboxylic acid is sourced from PubChem (CID 162986947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).