14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid

C26H37NO8S — CID 123224608

IUPAC14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid
SMILESCC1CC2C1C1CC3C4(C)CCCC(C)(C(=O)O)C4CCC23c2c1c(O)n(CCOS(=O)(=O)O)c2O
InChIInChI=1S/C26H37NO8S/c1-13-11-15-18(13)14-12-17-24(2)6-4-7-25(3,23(30)31)16(24)5-8-26(15,17)20-19(14)21(28)27(22(20)29)9-10-35-36(32,33)34/h13-18,28-29H,4-12H2,1-3H3,(H,30,31)(H,32,33,34)
InChIKeyYNOWQNKTANLVJV-UHFFFAOYSA-N
MW523.65 g/mol
LogP4.04
Rot. Bonds5

About 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid

14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid (PubChem CID 123224608) has the molecular formula C26H37NO8S and a molecular weight of 523.65 g/mol. Its IUPAC name is 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid.

Molecular Properties

Compound Name14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid
PubChem CID123224608
Molecular FormulaC26H37NO8S
Molecular Weight523.65 g/mol
Exact Mass523.22
IUPAC Name14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid
SMILESCC1CC2C1C1CC3C4(C)CCCC(C)(C(=O)O)C4CCC23c2c1c(O)n(CCOS(=O)(=O)O)c2O
InChIInChI=1S/C26H37NO8S/c1-13-11-15-18(13)14-12-17-24(2)6-4-7-25(3,23(30)31)16(24)5-8-26(15,17)20-19(14)21(28)27(22(20)29)9-10-35-36(32,33)34/h13-18,28-29H,4-12H2,1-3H3,(H,30,31)(H,32,33,34)
InChIKeyYNOWQNKTANLVJV-UHFFFAOYSA-N
XLogP4.04
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1,3-Dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid
CID 123355137
Oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate
CID 123635522

Frequently Asked Questions

What is the IUPAC name of 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid?
The IUPAC name of 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid (CID 123224608) is 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid.
What is the SMILES notation for 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid?
The canonical SMILES for 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid is CC1CC2C1C1CC3C4(C)CCCC(C)(C(=O)O)C4CCC23c2c1c(O)n(CCOS(=O)(=O)O)c2O.
What is the InChIKey of 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid?
The InChIKey is YNOWQNKTANLVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO8S/c1-13-11-15-18(13)14-12-17-24(2)6-4-7-25(3,23(30)31)16(24)5-8-26(15,17)20-19(14)21(28)27(22(20)29)9-10-35-36(32,33)34/h13-18,28-29H,4-12H2,1-3H3,(H,30,31)(H,32,33,34).
What are the key properties of 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid?
14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid has a molecular weight of 523.65 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid is sourced from PubChem (CID 123224608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).