1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea

C44H53F3N2O5 — CID 6726347

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 6726347) has the molecular formula C44H53F3N2O5 and a molecular weight of 746.91 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
• PubChem CID: 6726347
• Molecular Formula: C44H53F3N2O5
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.39
• IUPAC Name: 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
• SMILES: C[C@@H](NC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)c1ccccc1
• InChI: InChI=1S/C44H53F3N2O5/c1-28(29-9-5-4-6-10-29)48-38(52)49(26-33-13-8-22-54-33)27-42(53)19-16-36-40(42,3)18-15-35-39(2)17-14-32(50)24-41(39)20-21-43(35,36)34(25-41)37(51)30-11-7-12-31(23-30)44(45,46)47/h4-7,9-12,20-21,23,25,28,32-33,35-36,50,53H,8,13-19,22,24,26-27H2,1-3H3,(H,48,52)/t28-,32?,33-,35-,36-,39-,40+,41+,42-,43-/m1/s1
• InChIKey: LYYSSATVJDNNJP-AAMIJYKCSA-N
• XLogP: 8.43
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?

The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea (CID 6726347) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea.

What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?

The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)c1ccccc1.

What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?

The InChIKey is LYYSSATVJDNNJP-AAMIJYKCSA-N. The full InChI is InChI=1S/C44H53F3N2O5/c1-28(29-9-5-4-6-10-29)48-38(52)49(26-33-13-8-22-54-33)27-42(53)19-16-36-40(42,3)18-15-35-39(2)17-14-32(50)24-41(39)20-21-43(35,36)34(25-41)37(51)30-11-7-12-31(23-30)44(45,46)47/h4-7,9-12,20-21,23,25,28,32-33,35-36,50,53H,8,13-19,22,24,26-27H2,1-3H3,(H,48,52)/t28-,32?,33-,35-,36-,39-,40+,41+,42-,43-/m1/s1.

What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?

1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 746.91 g/mol, XLogP of 8.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 6726347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).