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

C37H51NO6 — CID 162823963

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

(3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 162823963) has the molecular formula C37H51NO6 and a molecular weight of 605.82 g/mol. Its IUPAC name is (3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: (3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 162823963
• Molecular Formula: C37H51NO6
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.37
• IUPAC Name: (3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)[C@H](CCCO)C#C[C@@]1(CC[C@@H](CC3([C@H]4CN[C@@H]5CC(=O)CC[C@@H]5C4)CCCC3)C[C@H]1O)C(=O)CC2
• InChI: InChI=1S/C37H51NO6/c1-44-33-19-26-7-9-34(42)37(15-11-25(5-4-16-39)30(26)21-32(33)41)14-10-24(17-35(37)43)22-36(12-2-3-13-36)28-18-27-6-8-29(40)20-31(27)38-23-28/h19,21,24-25,27-28,31,35,38-39,41,43H,2-10,12-14,16-18,20,22-23H2,1H3/t24-,25-,27-,28-,31-,35-,37+/m1/s1
• InChIKey: DGHVJCSFBAUGCB-JSYPRCHDSA-N
• XLogP: 5.22
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	5.22
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,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of (3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 162823963) is (3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

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

The canonical SMILES for (3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)[C@H](CCCO)C#C[C@@]1(CC[C@@H](CC3([C@H]4CN[C@@H]5CC(=O)CC[C@@H]5C4)CCCC3)C[C@H]1O)C(=O)CC2.

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

The InChIKey is DGHVJCSFBAUGCB-JSYPRCHDSA-N. The full InChI is InChI=1S/C37H51NO6/c1-44-33-19-26-7-9-34(42)37(15-11-25(5-4-16-39)30(26)21-32(33)41)14-10-24(17-35(37)43)22-36(12-2-3-13-36)28-18-27-6-8-29(40)20-31(27)38-23-28/h19,21,24-25,27-28,31,35,38-39,41,43H,2-10,12-14,16-18,20,22-23H2,1H3/t24-,25-,27-,28-,31-,35-,37+/m1/s1.

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

(3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 605.82 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,8aR)-3-[1-[[(1'S,3'R,8R,11R)-2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 162823963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).