1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C40H49NO5S2 — CID 3352063

About 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3352063) has the molecular formula C40H49NO5S2 and a molecular weight of 687.97 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

• Compound Name: 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• PubChem CID: 3352063
• Molecular Formula: C40H49NO5S2
• Molecular Weight: 687.97 g/mol
• Exact Mass: 687.31
• IUPAC Name: 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)CC(O)CO)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
• InChI: InChI=1S/C40H49NO5S2/c1-27-7-5-17-39(2)35(15-18-40(39,46)26-41(24-31(44)25-42)19-16-32-9-6-20-47-32)33-14-12-28(21-30(43)13-11-27)22-34(33)38(45)37-23-29-8-3-4-10-36(29)48-37/h3-4,6-10,12,14,20,22-23,30-31,35,42-44,46H,5,11,13,15-19,21,24-26H2,1-2H3
• InChIKey: NSFJHPMUESHVDF-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.97
LogP ≤ 5	7.13
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 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The IUPAC name of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3352063) is 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

What is the SMILES notation for 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The canonical SMILES for 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)CC(O)CO)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.

What is the InChIKey of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The InChIKey is NSFJHPMUESHVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49NO5S2/c1-27-7-5-17-39(2)35(15-18-40(39,46)26-41(24-31(44)25-42)19-16-32-9-6-20-47-32)33-14-12-28(21-30(43)13-11-27)22-34(33)38(45)37-23-29-8-3-4-10-36(29)48-37/h3-4,6-10,12,14,20,22-23,30-31,35,42-44,46H,5,11,13,15-19,21,24-26H2,1-2H3.

What are the key properties of 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 687.97 g/mol, XLogP of 7.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-2-yl-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3352063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).