(4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

C55H69N3O7 — CID 163119994

About (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

(4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (PubChem CID 163119994) has the molecular formula C55H69N3O7 and a molecular weight of 884.17 g/mol. Its IUPAC name is (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

Molecular Properties

• Compound Name: (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• PubChem CID: 163119994
• Molecular Formula: C55H69N3O7
• Molecular Weight: 884.17 g/mol
• Exact Mass: 883.51
• IUPAC Name: (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-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]3C[C@H]4CN[C@@H]5CC(=O)CC[C@@H]5[C@H]4C[C@@H]3CCCO)C[C@H]1O)C(=O)CC2
• InChI: InChI=1S/C55H69N3O7/c1-65-51-26-38-11-15-52(63)55(20-17-39(27-53(55)64)45-25-41-32-58-49-30-43(61)13-14-44(49)48(41)24-36(45)7-4-22-59)19-16-34(47(38)31-50(51)62)10-12-42(60)29-46(40-18-21-57-54(56)28-40)37-9-8-33-5-2-3-6-35(33)23-37/h2-3,5-6,8-9,18,23,26,28,31,34,36,39,41-42,44-46,48-49,53,57-60,62,64H,4,7,10-15,17,20-22,24-25,27,29-30,32,56H2,1H3/t34-,36-,39-,41-,42-,44+,45-,46-,48-,49+,53+,55+/m0/s1
• InChIKey: BEHUYSVTQPORNN-LHRQGRISSA-N
• XLogP: 7.32
• TPSA: 174.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.17
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The IUPAC name of (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (CID 163119994) is (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-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,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The canonical SMILES for (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-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]3C[C@H]4CN[C@@H]5CC(=O)CC[C@@H]5[C@H]4C[C@@H]3CCCO)C[C@H]1O)C(=O)CC2.

What is the InChIKey of (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The InChIKey is BEHUYSVTQPORNN-LHRQGRISSA-N. The full InChI is InChI=1S/C55H69N3O7/c1-65-51-26-38-11-15-52(63)55(20-17-39(27-53(55)64)45-25-41-32-58-49-30-43(61)13-14-44(49)48(41)24-36(45)7-4-22-59)19-16-34(47(38)31-50(51)62)10-12-42(60)29-46(40-18-21-57-54(56)28-40)37-9-8-33-5-2-3-6-35(33)23-37/h2-3,5-6,8-9,18,23,26,28,31,34,36,39,41-42,44-46,48-49,53,57-60,62,64H,4,7,10-15,17,20-22,24-25,27,29-30,32,56H2,1H3/t34-,36-,39-,41-,42-,44+,45-,46-,48-,49+,53+,55+/m0/s1.

What are the key properties of (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

(4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one has a molecular weight of 884.17 g/mol, XLogP of 7.32, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,8S,9S,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]-9-(3-hydroxypropyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 163119994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).