5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid

C41H60O5 — CID 162829017

IUPAC5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid
SMILESCCCC1C2(O)CC(O)C3C1(CCC14CCCC5(CCC31C)C1CC(C)(C(=O)O)CCC1(C)CCC54C)C(Cc1ccccc1)O2
InChIInChI=1S/C41H60O5/c1-6-11-29-40-23-22-39-15-10-14-38(30-26-35(3,33(43)44)17-16-34(30,2)18-20-37(38,39)5)21-19-36(39,4)32(40)28(42)25-41(29,45)46-31(40)24-27-12-8-7-9-13-27/h7-9,12-13,28-32,42,45H,6,10-11,14-26H2,1-5H3,(H,43,44)
InChIKeyUNOAJQYKRIVTLN-UHFFFAOYSA-N
MW632.93 g/mol
LogP8.55
Rot. Bonds5

About 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid

5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid (PubChem CID 162829017) has the molecular formula C41H60O5 and a molecular weight of 632.93 g/mol. Its IUPAC name is 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid
PubChem CID162829017
Molecular FormulaC41H60O5
Molecular Weight632.93 g/mol
Exact Mass632.44
IUPAC Name5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid
SMILESCCCC1C2(O)CC(O)C3C1(CCC14CCCC5(CCC31C)C1CC(C)(C(=O)O)CCC1(C)CCC54C)C(Cc1ccccc1)O2
InChIInChI=1S/C41H60O5/c1-6-11-29-40-23-22-39-15-10-14-38(30-26-35(3,33(43)44)17-16-34(30,2)18-20-37(38,39)5)21-19-36(39,4)32(40)28(42)25-41(29,45)46-31(40)24-27-12-8-7-9-13-27/h7-9,12-13,28-32,42,45H,6,10-11,14-26H2,1-5H3,(H,43,44)
InChIKeyUNOAJQYKRIVTLN-UHFFFAOYSA-N
XLogP8.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid?
The IUPAC name of 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid (CID 162829017) is 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid.
What is the SMILES notation for 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid?
The canonical SMILES for 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid is CCCC1C2(O)CC(O)C3C1(CCC14CCCC5(CCC31C)C1CC(C)(C(=O)O)CCC1(C)CCC54C)C(Cc1ccccc1)O2.
What is the InChIKey of 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid?
The InChIKey is UNOAJQYKRIVTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O5/c1-6-11-29-40-23-22-39-15-10-14-38(30-26-35(3,33(43)44)17-16-34(30,2)18-20-37(38,39)5)21-19-36(39,4)32(40)28(42)25-41(29,45)46-31(40)24-27-12-8-7-9-13-27/h7-9,12-13,28-32,42,45H,6,10-11,14-26H2,1-5H3,(H,43,44).
What are the key properties of 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid?
5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid has a molecular weight of 632.93 g/mol, XLogP of 8.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7,9-dihydroxy-11,17,20,23-tetramethyl-27-propyl-6-oxaheptacyclo[12.9.3.14,7.01,11.04,10.014,23.015,20]heptacosane-17-carboxylic acid is sourced from PubChem (CID 162829017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).