(3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one

C38H53NO6 — CID 162825052

About (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one

(3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one (PubChem CID 162825052) has the molecular formula C38H53NO6 and a molecular weight of 619.84 g/mol. Its IUPAC name is (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one.

Molecular Properties

• Compound Name: (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one
• PubChem CID: 162825052
• Molecular Formula: C38H53NO6
• Molecular Weight: 619.84 g/mol
• Exact Mass: 619.39
• IUPAC Name: (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one
• SMILES: COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H](CC[C@@H]3C[C@@H]4CCC(=O)C[C@H]4NC34CCCCC4)C[C@H]1O)C(=O)CC2
• InChI: InChI=1S/C38H53NO6/c1-45-34-22-27-9-12-35(43)37(18-14-26(6-5-19-40)31(27)24-33(34)42)17-13-25(20-36(37)44)7-10-29-21-28-8-11-30(41)23-32(28)39-38(29)15-3-2-4-16-38/h22,24-26,28-29,32,36,39-40,42,44H,2-13,15-17,19-21,23H2,1H3/t25-,26-,28-,29+,32+,36+,37-/m0/s1
• InChIKey: DANDLZOYFYDBPA-DZPFHPAOSA-N
• XLogP: 5.75
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.84
LogP ≤ 5	5.75
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 (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one?

The IUPAC name of (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one (CID 162825052) is (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one.

What is the SMILES notation for (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one?

The canonical SMILES for (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one is COc1cc2c(cc1O)[C@@H](CCCO)C#C[C@@]1(CC[C@H](CC[C@@H]3C[C@@H]4CCC(=O)C[C@H]4NC34CCCCC4)C[C@H]1O)C(=O)CC2.

What is the InChIKey of (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one?

The InChIKey is DANDLZOYFYDBPA-DZPFHPAOSA-N. The full InChI is InChI=1S/C38H53NO6/c1-45-34-22-27-9-12-35(43)37(18-14-26(6-5-19-40)31(27)24-33(34)42)17-13-25(20-36(37)44)7-10-29-21-28-8-11-30(41)23-32(28)39-38(29)15-3-2-4-16-38/h22,24-26,28-29,32,36,39-40,42,44H,2-13,15-17,19-21,23H2,1H3/t25-,26-,28-,29+,32+,36+,37-/m0/s1.

What are the key properties of (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one?

(3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one has a molecular weight of 619.84 g/mol, XLogP of 5.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aS,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]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one is sourced from PubChem (CID 162825052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).