[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone

C40H53NO7S — CID 4623877

About [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone

[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone (PubChem CID 4623877) has the molecular formula C40H53NO7S and a molecular weight of 691.93 g/mol. Its IUPAC name is [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone
• PubChem CID: 4623877
• Molecular Formula: C40H53NO7S
• Molecular Weight: 691.93 g/mol
• Exact Mass: 691.35
• IUPAC Name: [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone
• SMILES: COc1ccc(CN(CC(O)CO)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(C)s4)CC(O)CCC(C)=CCCC32C)c(OC)c1
• InChI: InChI=1S/C40H53NO7S/c1-26-7-6-17-39(3)35(33-14-10-28(19-30(43)12-8-26)20-34(33)38(45)37-15-9-27(2)49-37)16-18-40(39,46)25-41(23-31(44)24-42)22-29-11-13-32(47-4)21-36(29)48-5/h7,9-11,13-15,20-21,30-31,35,42-44,46H,6,8,12,16-19,22-25H2,1-5H3
• InChIKey: VQHKXGMBXBNGQZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 119.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.93
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone?

The IUPAC name of [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone (CID 4623877) is [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone.

What is the SMILES notation for [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone?

The canonical SMILES for [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone is COc1ccc(CN(CC(O)CO)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(C)s4)CC(O)CCC(C)=CCCC32C)c(OC)c1.

What is the InChIKey of [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone?

The InChIKey is VQHKXGMBXBNGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53NO7S/c1-26-7-6-17-39(3)35(33-14-10-28(19-30(43)12-8-26)20-34(33)38(45)37-15-9-27(2)49-37)16-18-40(39,46)25-41(23-31(44)24-42)22-29-11-13-32(47-4)21-36(29)48-5/h7,9-11,13-15,20-21,30-31,35,42-44,46H,6,8,12,16-19,22-25H2,1-5H3.

What are the key properties of [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone?

[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 691.93 g/mol, XLogP of 6.20, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 4623877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).