2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid

C40H50O9S — CID 163124654

About 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid

2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid (PubChem CID 163124654) has the molecular formula C40H50O9S and a molecular weight of 706.90 g/mol. Its IUPAC name is 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid
• PubChem CID: 163124654
• Molecular Formula: C40H50O9S
• Molecular Weight: 706.90 g/mol
• Exact Mass: 706.32
• IUPAC Name: 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid
• SMILES: CC(C=CC=C(C)C=CC(=O)C1(C)CC(=O)CC1(C)C(=O)O)=CC=CC=C(C)C=CC=C(C#CC1=C(C)CC(OS(=O)(=O)O)CC1(C)C)CO
• InChI: InChI=1S/C40H50O9S/c1-28(15-11-16-30(3)19-22-36(43)39(7)24-33(42)25-40(39,8)37(44)45)13-9-10-14-29(2)17-12-18-32(27-41)20-21-35-31(4)23-34(26-38(35,5)6)49-50(46,47)48/h9-19,22,34,41H,23-27H2,1-8H3,(H,44,45)(H,46,47,48)
• InChIKey: CUWCDZGFISCKLX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 155.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.90
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid?

The IUPAC name of 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid (CID 163124654) is 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid is CC(C=CC=C(C)C=CC(=O)C1(C)CC(=O)CC1(C)C(=O)O)=CC=CC=C(C)C=CC=C(C#CC1=C(C)CC(OS(=O)(=O)O)CC1(C)C)CO.

What is the InChIKey of 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid?

The InChIKey is CUWCDZGFISCKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O9S/c1-28(15-11-16-30(3)19-22-36(43)39(7)24-33(42)25-40(39,8)37(44)45)13-9-10-14-29(2)17-12-18-32(27-41)20-21-35-31(4)23-34(26-38(35,5)6)49-50(46,47)48/h9-19,22,34,41H,23-27H2,1-8H3,(H,44,45)(H,46,47,48).

What are the key properties of 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid?

2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid has a molecular weight of 706.90 g/mol, XLogP of 7.33, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[17-(hydroxymethyl)-4,8,13-trimethyl-19-(2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 163124654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).