trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 163124655

About trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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

trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 163124655) has the molecular formula C40H50O9S and a molecular weight of 706.90 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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: trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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: 163124655
• Molecular Formula: C40H50O9S
• Molecular Weight: 706.90 g/mol
• Exact Mass: 706.32
• IUPAC Name: trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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: CC1=C(C#C/C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)CC(=O)C[C@@]2(C)C(=O)O)CO)C(C)(C)C[C@H](OS(=O)(=O)O)C1
• 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)/b10-9+,15-11+,17-12+,22-19+,28-13+,29-14+,30-16+,32-18-/t34-,39+,40+/m1/s1
• InChIKey: CUWCDZGFISCKLX-FAWBBLHCSA-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 trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 163124655) is trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 CC1=C(C#C/C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)CC(=O)C[C@@]2(C)C(=O)O)CO)C(C)(C)C[C@H](OS(=O)(=O)O)C1.

What is the InChIKey of trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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-FAWBBLHCSA-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)/b10-9+,15-11+,17-12+,22-19+,28-13+,29-14+,30-16+,32-18-/t34-,39+,40+/m1/s1.

What are the key properties of trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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?

trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 trans-(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-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 163124655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).