(3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C35H49NO6 — CID 163095162

About (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

(3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163095162) has the molecular formula C35H49NO6 and a molecular weight of 579.78 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163095162
• Molecular Formula: C35H49NO6
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.36
• IUPAC Name: (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCCC1([C@H]3CN[C@@H]4CC(=O)CC[C@H]4C3)CCCC1)C(=O)CC2
• InChI: InChI=1S/C35H49NO6/c1-42-34-19-24-10-13-32(40)28(12-9-23(6-5-17-37)29(24)21-33(34)41)31(39)7-4-16-35(14-2-3-15-35)26-18-25-8-11-27(38)20-30(25)36-22-26/h19,21,23,25-26,28,30-31,36-37,39,41H,2-8,10-11,13-18,20,22H2,1H3/t23-,25+,26-,28-,30-,31-/m1/s1
• InChIKey: VXGIHVAFAGZUHA-XEEWLMIXSA-N
• XLogP: 4.83
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	4.83
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 (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163095162) is (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

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

The canonical SMILES for (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCCC1([C@H]3CN[C@@H]4CC(=O)CC[C@H]4C3)CCCC1)C(=O)CC2.

What is the InChIKey of (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is VXGIHVAFAGZUHA-XEEWLMIXSA-N. The full InChI is InChI=1S/C35H49NO6/c1-42-34-19-24-10-13-32(40)28(12-9-23(6-5-17-37)29(24)21-33(34)41)31(39)7-4-16-35(14-2-3-15-35)26-18-25-8-11-27(38)20-30(25)36-22-26/h19,21,23,25-26,28,30-31,36-37,39,41H,2-8,10-11,13-18,20,22H2,1H3/t23-,25+,26-,28-,30-,31-/m1/s1.

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

(3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 579.78 g/mol, XLogP of 4.83, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163095162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).