19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

C43H66O7 — CID 163020073

IUPAC19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
SMILESCCCC1C2(O)CC(O)C3(CO)C4(C)CCC5(C)C6CC(C)(C(=O)O)CCC6(C)CCC5(C)C4CCC13C(Cc1ccc(CCOC)cc1)O2
InChIInChI=1S/C43H66O7/c1-8-9-31-41-16-14-30-38(4)20-19-36(2)17-18-37(3,35(46)47)25-32(36)39(38,5)21-22-40(30,6)42(41,27-44)33(45)26-43(31,48)50-34(41)24-29-12-10-28(11-13-29)15-23-49-7/h10-13,30-34,44-45,48H,8-9,14-27H2,1-7H3,(H,46,47)
InChIKeyRRLORPIXGKUDGE-UHFFFAOYSA-N
MW694.99 g/mol
LogP7.57
Rot. Bonds9

About 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid (PubChem CID 163020073) has the molecular formula C43H66O7 and a molecular weight of 694.99 g/mol. Its IUPAC name is 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid.

Molecular Properties

Compound Name19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
PubChem CID163020073
Molecular FormulaC43H66O7
Molecular Weight694.99 g/mol
Exact Mass694.48
IUPAC Name19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
SMILESCCCC1C2(O)CC(O)C3(CO)C4(C)CCC5(C)C6CC(C)(C(=O)O)CCC6(C)CCC5(C)C4CCC13C(Cc1ccc(CCOC)cc1)O2
InChIInChI=1S/C43H66O7/c1-8-9-31-41-16-14-30-38(4)20-19-36(2)17-18-37(3,35(46)47)25-32(36)39(38,5)21-22-40(30,6)42(41,27-44)33(45)26-43(31,48)50-34(41)24-29-12-10-28(11-13-29)15-23-49-7/h10-13,30-34,44-45,48H,8-9,14-27H2,1-7H3,(H,46,47)
InChIKeyRRLORPIXGKUDGE-UHFFFAOYSA-N
XLogP7.57
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.99
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The IUPAC name of 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid (CID 163020073) is 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid.
What is the SMILES notation for 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The canonical SMILES for 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid is CCCC1C2(O)CC(O)C3(CO)C4(C)CCC5(C)C6CC(C)(C(=O)O)CCC6(C)CCC5(C)C4CCC13C(Cc1ccc(CCOC)cc1)O2.
What is the InChIKey of 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
The InChIKey is RRLORPIXGKUDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O7/c1-8-9-31-41-16-14-30-38(4)20-19-36(2)17-18-37(3,35(46)47)25-32(36)39(38,5)21-22-40(30,6)42(41,27-44)33(45)26-43(31,48)50-34(41)24-29-12-10-28(11-13-29)15-23-49-7/h10-13,30-34,44-45,48H,8-9,14-27H2,1-7H3,(H,46,47).
What are the key properties of 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid has a molecular weight of 694.99 g/mol, XLogP of 7.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid is sourced from PubChem (CID 163020073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).