3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C32H43NO6 — CID 163099422

About 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163099422) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163099422
• Molecular Formula: C32H43NO6
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.31
• IUPAC Name: 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)C(CCO)C#CC1(CCC(CCC3CNC4CC(=O)CCC4C3)CC1O)C(=O)CC2
• InChI: InChI=1S/C32H43NO6/c1-39-29-16-23-5-7-30(37)32(12-9-22(10-13-34)26(23)18-28(29)36)11-8-20(15-31(32)38)2-3-21-14-24-4-6-25(35)17-27(24)33-19-21/h16,18,20-22,24,27,31,33-34,36,38H,2-8,10-11,13-15,17,19H2,1H3
• InChIKey: UKUHFIUUVOAYLV-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163099422) is 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)C(CCO)C#CC1(CCC(CCC3CNC4CC(=O)CCC4C3)CC1O)C(=O)CC2.

What is the InChIKey of 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is UKUHFIUUVOAYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO6/c1-39-29-16-23-5-7-30(37)32(12-9-22(10-13-34)26(23)18-28(29)36)11-8-20(15-31(32)38)2-3-21-14-24-4-6-25(35)17-27(24)33-19-21/h16,18,20-22,24,27,31,33-34,36,38H,2-8,10-11,13-15,17,19H2,1H3.

What are the key properties of 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 537.70 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,3'-dihydroxy-11-(2-hydroxyethyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163099422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).