(4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

C52H63N3O6 — CID 163156081

About (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

(4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (PubChem CID 163156081) has the molecular formula C52H63N3O6 and a molecular weight of 826.09 g/mol. Its IUPAC name is (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

Molecular Properties

• Compound Name: (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• PubChem CID: 163156081
• Molecular Formula: C52H63N3O6
• Molecular Weight: 826.09 g/mol
• Exact Mass: 825.47
• IUPAC Name: (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• SMILES: COc1cc2c(cc1O)[C@@H](CC[C@H](O)C[C@H](C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#C[C@@]1(CC[C@H]([C@H]3CC[C@H]4[C@H](CN[C@@H]5CC(=O)CC[C@H]45)C3)C[C@H]1O)C(=O)CC2
• InChI: InChI=1S/C52H63N3O6/c1-61-48-24-37-10-15-49(59)52(20-17-35(25-50(52)60)34-9-13-42-39(23-34)30-55-46-28-41(57)12-14-43(42)46)19-16-32(45(37)29-47(48)58)8-11-40(56)27-44(38-18-21-54-51(53)26-38)36-7-6-31-4-2-3-5-33(31)22-36/h2-7,18,22,24,26,29,32,34-35,39-40,42-44,46,50,54-56,58,60H,8-15,17,20-21,23,25,27-28,30,53H2,1H3/t32-,34-,35-,39-,40-,42-,43+,44-,46+,50+,52+/m0/s1
• InChIKey: PDRJZCNWTVRILA-VKEPAHFESA-N
• XLogP: 7.32
• TPSA: 154.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.09
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	6
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 (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The IUPAC name of (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (CID 163156081) is (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

What is the SMILES notation for (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The canonical SMILES for (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is COc1cc2c(cc1O)[C@@H](CC[C@H](O)C[C@H](C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#C[C@@]1(CC[C@H]([C@H]3CC[C@H]4[C@H](CN[C@@H]5CC(=O)CC[C@H]45)C3)C[C@H]1O)C(=O)CC2.

What is the InChIKey of (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The InChIKey is PDRJZCNWTVRILA-VKEPAHFESA-N. The full InChI is InChI=1S/C52H63N3O6/c1-61-48-24-37-10-15-49(59)52(20-17-35(25-50(52)60)34-9-13-42-39(23-34)30-55-46-28-41(57)12-14-43(42)46)19-16-32(45(37)29-47(48)58)8-11-40(56)27-44(38-18-21-54-51(53)26-38)36-7-6-31-4-2-3-5-33(31)22-36/h2-7,18,22,24,26,29,32,34-35,39-40,42-44,46,50,54-56,58,60H,8-15,17,20-21,23,25,27-28,30,53H2,1H3/t32-,34-,35-,39-,40-,42-,43+,44-,46+,50+,52+/m0/s1.

What are the key properties of (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

(4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one has a molecular weight of 826.09 g/mol, XLogP of 7.32, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,8S,10aS,10bR)-8-[(1'S,3'R,8R,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 163156081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).