[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone

C39H48F3NO6S — CID 6726829

About [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone

[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone (PubChem CID 6726829) has the molecular formula C39H48F3NO6S and a molecular weight of 715.88 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
• PubChem CID: 6726829
• Molecular Formula: C39H48F3NO6S
• Molecular Weight: 715.88 g/mol
• Exact Mass: 715.32
• IUPAC Name: [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
• SMILES: Cc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccc(OC(F)(F)F)cc6)C[C@H](O)CO)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1
• InChI: InChI=1S/C39H48F3NO6S/c1-24-4-9-30(50-24)33(47)29-19-36-16-17-38(29)31(34(36,2)13-10-26(45)18-36)11-14-35(3)32(38)12-15-37(35,48)23-43(21-27(46)22-44)20-25-5-7-28(8-6-25)49-39(40,41)42/h4-9,16-17,19,26-27,31-32,44-46,48H,10-15,18,20-23H2,1-3H3/t26?,27-,31+,32+,34+,35-,36-,37+,38+/m0/s1
• InChIKey: ZFVRAOLNKVUHPA-RPXRDRQWSA-N
• XLogP: 6.58
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.88
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?

The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone (CID 6726829) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone.

What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?

The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccc(OC(F)(F)F)cc6)C[C@H](O)CO)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1.

What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?

The InChIKey is ZFVRAOLNKVUHPA-RPXRDRQWSA-N. The full InChI is InChI=1S/C39H48F3NO6S/c1-24-4-9-30(50-24)33(47)29-19-36-16-17-38(29)31(34(36,2)13-10-26(45)18-36)11-14-35(3)32(38)12-15-37(35,48)23-43(21-27(46)22-44)20-25-5-7-28(8-6-25)49-39(40,41)42/h4-9,16-17,19,26-27,31-32,44-46,48H,10-15,18,20-23H2,1-3H3/t26?,27-,31+,32+,34+,35-,36-,37+,38+/m0/s1.

What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?

[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 715.88 g/mol, XLogP of 6.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 6726829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).