[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone

C41H48N2O4 — CID 4105227

About [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone

[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone (PubChem CID 4105227) has the molecular formula C41H48N2O4 and a molecular weight of 632.85 g/mol. Its IUPAC name is [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
• PubChem CID: 4105227
• Molecular Formula: C41H48N2O4
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.36
• IUPAC Name: [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN2CCc5c([nH]c6ccccc56)C2)C3(C)CCC(O)C4)cc1
• InChI: InChI=1S/C41H48N2O4/c1-37-16-12-27(44)22-39(37)19-20-41(31(23-39)36(45)26-8-10-28(47-3)11-9-26)34(37)13-17-38(2)35(41)14-18-40(38,46)25-43-21-15-30-29-6-4-5-7-32(29)42-33(30)24-43/h4-11,19-20,23,27,34-35,42,44,46H,12-18,21-22,24-25H2,1-3H3
• InChIKey: IECKNNFSGDMUMX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 85.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?

The IUPAC name of [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone (CID 4105227) is [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN2CCc5c([nH]c6ccccc56)C2)C3(C)CCC(O)C4)cc1.

What is the InChIKey of [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?

The InChIKey is IECKNNFSGDMUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N2O4/c1-37-16-12-27(44)22-39(37)19-20-41(31(23-39)36(45)26-8-10-28(47-3)11-9-26)34(37)13-17-38(2)35(41)14-18-40(38,46)25-43-21-15-30-29-6-4-5-7-32(29)42-33(30)24-43/h4-11,19-20,23,27,34-35,42,44,46H,12-18,21-22,24-25H2,1-3H3.

What are the key properties of [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?

[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone has a molecular weight of 632.85 g/mol, XLogP of 7.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 4105227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).