(3R,4aS,8aR)-3-[2-[(1'S,3'R,8R,11S)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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

C50H68N4O6 — CID 163155009

About (3R,4aS,8aR)-3-[2-[(1'S,3'R,8R,11S)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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 163155009) has the molecular formula C50H68N4O6 and a molecular weight of 821.12 g/mol. Its IUPAC name is (3R,4aS,8aR)-3-[2-[(1'S,3'R,8R,11S)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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: 163155009
• Molecular Formula: C50H68N4O6
• Molecular Weight: 821.12 g/mol
• Exact Mass: 820.51
• IUPAC Name: (3R,4aS,8aR)-3-[2-[(1'S,3'R,8R,11S)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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](CC[C@H](O)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)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/C50H68N4O6/c1-60-45-26-36-9-14-46(58)49(20-15-32(24-47(49)59)5-10-39-25-37-8-13-41(56)28-43(37)54-50(39)18-3-2-4-19-50)21-16-34(42(36)29-44(45)57)6-11-40(55)12-7-35-27-48(51)53-31-38(35)23-33-17-22-52-30-33/h17,22,26-27,29-30,32,34,37,39-40,43,47,52-55,57,59H,2-15,18-20,23-25,28,31,51H2,1H3/t32-,34-,37-,39+,40-,43+,47+,49-/m0/s1
• InChIKey: OTVGMDVHJNFIBV-KLXFGJCDSA-N
• XLogP: 7.17
• TPSA: 169.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.12
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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 163155009) is (3R,4aS,8aR)-3-[2-[(1'S,3'R,8R,11S)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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](CC[C@H](O)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)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)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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 OTVGMDVHJNFIBV-KLXFGJCDSA-N. The full InChI is InChI=1S/C50H68N4O6/c1-60-45-26-36-9-14-46(58)49(20-15-32(24-47(49)59)5-10-39-25-37-8-13-41(56)28-43(37)54-50(39)18-3-2-4-19-50)21-16-34(42(36)29-44(45)57)6-11-40(55)12-7-35-27-48(51)53-31-38(35)23-33-17-22-52-30-33/h17,22,26-27,29-30,32,34,37,39-40,43,47,52-55,57,59H,2-15,18-20,23-25,28,31,51H2,1H3/t32-,34-,37-,39+,40-,43+,47+,49-/m0/s1.

What are the key properties of (3R,4aS,8aR)-3-[2-[(1'S,3'R,8R,11S)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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 821.12 g/mol, XLogP of 7.17, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aS,8aR)-3-[2-[(1'S,3'R,8R,11S)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2,3'-dihydroxy-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 163155009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).