(3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C33H45NO6 — CID 162825083

About (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

(3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 162825083) has the molecular formula C33H45NO6 and a molecular weight of 551.72 g/mol. Its IUPAC name is (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 162825083
• Molecular Formula: C33H45NO6
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.32
• IUPAC Name: (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-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](CC[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2
• InChI: InChI=1S/C33H45NO6/c1-40-30-17-24-7-9-31(38)33(13-11-23(3-2-14-35)27(24)19-29(30)37)12-10-21(16-32(33)39)4-5-22-15-25-6-8-26(36)18-28(25)34-20-22/h17,19,21-23,25,28,32,34-35,37,39H,2-10,12,14-16,18,20H2,1H3/t21-,22-,23-,25+,28+,32+,33-/m0/s1
• InChIKey: DOVKFBLMEGUZIS-ZXVXNDMHSA-N
• XLogP: 4.05
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	4.05
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-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 162825083) is (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-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](CC[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2.

What is the InChIKey of (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is DOVKFBLMEGUZIS-ZXVXNDMHSA-N. The full InChI is InChI=1S/C33H45NO6/c1-40-30-17-24-7-9-31(38)33(13-11-23(3-2-14-35)27(24)19-29(30)37)12-10-21(16-32(33)39)4-5-22-15-25-6-8-26(36)18-28(25)34-20-22/h17,19,21-23,25,28,32,34-35,37,39H,2-10,12,14-16,18,20H2,1H3/t21-,22-,23-,25+,28+,32+,33-/m0/s1.

What are the key properties of (3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

(3S,4aR,8aR)-3-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 551.72 g/mol, XLogP of 4.05, 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-[2-[(1'S,3'R,8R,11S)-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]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 162825083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).