[(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

C39H51F3N2O6 — CID 24995415

About [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

[(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 24995415) has the molecular formula C39H51F3N2O6 and a molecular weight of 700.84 g/mol. Its IUPAC name is [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
• PubChem CID: 24995415
• Molecular Formula: C39H51F3N2O6
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.37
• IUPAC Name: [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
• SMILES: CC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/COC(=O)NCc1ccc(C(F)(F)F)nc1)/C=C/[C@H]1CC=CC(=O)O1
• InChI: InChI=1S/C39H51F3N2O6/c1-25(20-27(3)14-16-33-12-9-13-35(45)50-33)10-8-11-26(2)21-29(5)36(46)31(7)37(47)30(6)22-28(4)18-19-49-38(48)44-24-32-15-17-34(43-23-32)39(40,41)42/h8-9,11,13-18,20-21,23,25,29-31,33,37,47H,10,12,19,22,24H2,1-7H3,(H,44,48)/b11-8+,16-14+,26-21+,27-20-,28-18+/t25-,29-,30+,31-,33-,37-/m1/s1
• InChIKey: RDOGJWJXBMCBKE-OEXWIETPSA-N
• XLogP: 8.40
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?

The IUPAC name of [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (CID 24995415) is [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?

The canonical SMILES for [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is CC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/COC(=O)NCc1ccc(C(F)(F)F)nc1)/C=C/[C@H]1CC=CC(=O)O1.

What is the InChIKey of [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?

The InChIKey is RDOGJWJXBMCBKE-OEXWIETPSA-N. The full InChI is InChI=1S/C39H51F3N2O6/c1-25(20-27(3)14-16-33-12-9-13-35(45)50-33)10-8-11-26(2)21-29(5)36(46)31(7)37(47)30(6)22-28(4)18-19-49-38(48)44-24-32-15-17-34(43-23-32)39(40,41)42/h8-9,11,13-18,20-21,23,25,29-31,33,37,47H,10,12,19,22,24H2,1-7H3,(H,44,48)/b11-8+,16-14+,26-21+,27-20-,28-18+/t25-,29-,30+,31-,33-,37-/m1/s1.

What are the key properties of [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?

[(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 700.84 g/mol, XLogP of 8.40, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 24995415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).