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

C34H48N2O4S — CID 3421258

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

[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone (PubChem CID 3421258) has the molecular formula C34H48N2O4S and a molecular weight of 580.84 g/mol. Its IUPAC name is [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-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: [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone
• PubChem CID: 3421258
• Molecular Formula: C34H48N2O4S
• Molecular Weight: 580.84 g/mol
• Exact Mass: 580.33
• IUPAC Name: [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN2CCN(CCO)CC2)c2ccc(cc2C(=O)c2ccc(C)s2)CC(O)CC1
• InChI: InChI=1S/C34H48N2O4S/c1-24-5-4-13-33(3)30(12-14-34(33,40)23-36-17-15-35(16-18-36)19-20-37)28-10-8-26(21-27(38)9-6-24)22-29(28)32(39)31-11-7-25(2)41-31/h5,7-8,10-11,22,27,30,37-38,40H,4,6,9,12-21,23H2,1-3H3
• InChIKey: FJUFTOBHOSTPKP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 84.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.84
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-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 [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone (CID 3421258) is [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-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 [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-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 [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(5-methylthiophen-2-yl)methanone is CC1=CCCC2(C)C(CCC2(O)CN2CCN(CCO)CC2)c2ccc(cc2C(=O)c2ccc(C)s2)CC(O)CC1.

What is the InChIKey of [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-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 FJUFTOBHOSTPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O4S/c1-24-5-4-13-33(3)30(12-14-34(33,40)23-36-17-15-35(16-18-36)19-20-37)28-10-8-26(21-27(38)9-6-24)22-29(28)32(39)31-11-7-25(2)41-31/h5,7-8,10-11,22,27,30,37-38,40H,4,6,9,12-21,23H2,1-3H3.

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

[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-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 580.84 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-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 3421258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).