3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole

C49H71N4O+ — CID 163705955

About 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole

3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole (PubChem CID 163705955) has the molecular formula C49H71N4O+ and a molecular weight of 732.13 g/mol. Its IUPAC name is 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole.

Molecular Properties

• Compound Name: 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole
• PubChem CID: 163705955
• Molecular Formula: C49H71N4O+
• Molecular Weight: 732.13 g/mol
• Exact Mass: 731.56
• IUPAC Name: 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole
• SMILES: CC12CCCCC1C(C1CCCC3OC4CCCC4C31)=NC(N1C3CCCC3C3CC(C4=CC5C6CCC=CC6N(C6=CCCC=C6)C5CC4)CCC31)[NH2+]2
• InChI: InChI=1S/C49H70N4O/c1-49-27-8-7-18-39(49)47(36-17-11-22-45-46(36)35-16-10-21-44(35)54-45)50-48(51-49)53-41-20-9-15-34(41)38-29-31(24-26-43(38)53)30-23-25-42-37(28-30)33-14-5-6-19-40(33)52(42)32-12-3-2-4-13-32/h3,6,12-13,19,28,31,33-46,48,51H,2,4-5,7-11,14-18,20-27,29H2,1H3/p+1
• InChIKey: KFCCHOCNVFJCHK-UHFFFAOYSA-O
• XLogP: 9.08
• TPSA: 44.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.13
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole?

The IUPAC name of 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole (CID 163705955) is 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole.

What is the SMILES notation for 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole?

The canonical SMILES for 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole is CC12CCCCC1C(C1CCCC3OC4CCCC4C31)=NC(N1C3CCCC3C3CC(C4=CC5C6CCC=CC6N(C6=CCCC=C6)C5CC4)CCC31)[NH2+]2.

What is the InChIKey of 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole?

The InChIKey is KFCCHOCNVFJCHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H70N4O/c1-49-27-8-7-18-39(49)47(36-17-11-22-45-46(36)35-16-10-21-44(35)54-45)50-48(51-49)53-41-20-9-15-34(41)38-29-31(24-26-43(38)53)30-23-25-42-37(28-30)33-14-5-6-19-40(33)52(42)32-12-3-2-4-13-32/h3,6,12-13,19,28,31,33-46,48,51H,2,4-5,7-11,14-18,20-27,29H2,1H3/p+1.

What are the key properties of 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole?

3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole has a molecular weight of 732.13 g/mol, XLogP of 9.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-8a-methyl-2,4a,5,6,7,8-hexahydro-1H-quinazolin-1-ium-2-yl]-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b]indol-7-yl]-9-cyclohexa-1,5-dien-1-yl-1,2,4a,4b,5,6,8a,9a-octahydrocarbazole is sourced from PubChem (CID 163705955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).