3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C30H41NO6 — CID 162926724

About 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 162926724) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 162926724
• Molecular Formula: C30H41NO6
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.29
• IUPAC Name: 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)C(CCO)C#CC(C(O)CCCCC1CNC3CC(=O)CCC3C1)C(=O)CC2
• InChI: InChI=1S/C30H41NO6/c1-37-30-15-21-8-11-28(35)24(10-7-20(12-13-32)25(21)17-29(30)36)27(34)5-3-2-4-19-14-22-6-9-23(33)16-26(22)31-18-19/h15,17,19-20,22,24,26-27,31-32,34,36H,2-6,8-9,11-14,16,18H2,1H3
• InChIKey: HWORVPCLZXNDJU-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 162926724) is 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)C(CCO)C#CC(C(O)CCCCC1CNC3CC(=O)CCC3C1)C(=O)CC2.

What is the InChIKey of 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is HWORVPCLZXNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO6/c1-37-30-15-21-8-11-28(35)24(10-7-20(12-13-32)25(21)17-29(30)36)27(34)5-3-2-4-19-14-22-6-9-23(33)16-26(22)31-18-19/h15,17,19-20,22,24,26-27,31-32,34,36H,2-6,8-9,11-14,16,18H2,1H3.

What are the key properties of 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 511.66 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-hydroxy-5-[2-hydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]pentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 162926724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).