(3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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

C37H47NO6 — CID 162942216

About (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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

(3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 162942216) has the molecular formula C37H47NO6 and a molecular weight of 601.78 g/mol. Its IUPAC name is (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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: (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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: 162942216
• Molecular Formula: C37H47NO6
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.34
• IUPAC Name: (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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@H]([C@H](CO)Cc1ccccc1)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2
• InChI: InChI=1S/C37H47NO6/c1-44-37-19-26-12-16-35(42)31(34(41)10-6-5-9-25-18-27-11-13-29(40)20-33(27)38-22-25)15-14-30(32(26)21-36(37)43)28(23-39)17-24-7-3-2-4-8-24/h2-4,7-8,19,21,25,27-28,30-31,33-34,38-39,41,43H,5-6,9-13,16-18,20,22-23H2,1H3/t25-,27+,28-,30-,31+,33+,34+/m0/s1
• InChIKey: KDZHCEWYYDNQCG-BNKLTFGZSA-N
• XLogP: 4.74
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	4.74
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 (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 162942216) is (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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@H]([C@H](CO)Cc1ccccc1)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2.

What is the InChIKey of (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 KDZHCEWYYDNQCG-BNKLTFGZSA-N. The full InChI is InChI=1S/C37H47NO6/c1-44-37-19-26-12-16-35(42)31(34(41)10-6-5-9-25-18-27-11-13-29(40)20-33(27)38-22-25)15-14-30(32(26)21-36(37)43)28(23-39)17-24-7-3-2-4-8-24/h2-4,7-8,19,21,25,27-28,30-31,33-34,38-39,41,43H,5-6,9-13,16-18,20,22-23H2,1H3/t25-,27+,28-,30-,31+,33+,34+/m0/s1.

What are the key properties of (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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?

(3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 601.78 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,8aR)-3-[(5R)-5-hydroxy-5-[(8R,11R)-2-hydroxy-11-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 162942216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).