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

C49H54F3NO6S — CID 6726840

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

1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6726840) has the molecular formula C49H54F3NO6S and a molecular weight of 842.03 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

• Compound Name: 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• PubChem CID: 6726840
• Molecular Formula: C49H54F3NO6S
• Molecular Weight: 842.03 g/mol
• Exact Mass: 841.36
• IUPAC Name: 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• SMILES: C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C[C@@H](O)COCc1ccccc1
• InChI: InChI=1S/C49H54F3NO6S/c1-44-19-16-35(54)25-46(44)22-23-48(38(26-46)43(56)40-24-34-10-6-7-11-39(34)60-40)41(44)17-20-45(2)42(48)18-21-47(45,57)31-53(27-32-12-14-37(15-13-32)59-49(50,51)52)28-36(55)30-58-29-33-8-4-3-5-9-33/h3-15,22-24,26,35-36,41-42,54-55,57H,16-21,25,27-31H2,1-2H3/t35?,36-,41-,42-,44-,45+,46+,47-,48-/m1/s1
• InChIKey: NYCMSGRTROUYAM-PXASALJUSA-N
• XLogP: 9.65
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.03
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
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 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The IUPAC name of 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6726840) is 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

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

The canonical SMILES for 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C[C@@H](O)COCc1ccccc1.

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

The InChIKey is NYCMSGRTROUYAM-PXASALJUSA-N. The full InChI is InChI=1S/C49H54F3NO6S/c1-44-19-16-35(54)25-46(44)22-23-48(38(26-46)43(56)40-24-34-10-6-7-11-39(34)60-40)41(44)17-20-45(2)42(48)18-21-47(45,57)31-53(27-32-12-14-37(15-13-32)59-49(50,51)52)28-36(55)30-58-29-33-8-4-3-5-9-33/h3-15,22-24,26,35-36,41-42,54-55,57H,16-21,25,27-31H2,1-2H3/t35?,36-,41-,42-,44-,45+,46+,47-,48-/m1/s1.

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

1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 842.03 g/mol, XLogP of 9.65, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-2-yl-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6726840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).