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

C55H70N4O6 — CID 163169199

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

(4aR,6aR,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (PubChem CID 163169199) has the molecular formula C55H70N4O6 and a molecular weight of 883.19 g/mol. Its IUPAC name is (4aR,6aR,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

Molecular Properties

• Compound Name: (4aR,6aR,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• PubChem CID: 163169199
• Molecular Formula: C55H70N4O6
• Molecular Weight: 883.19 g/mol
• Exact Mass: 882.53
• IUPAC Name: (4aR,6aR,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
• SMILES: CCNC[C@H]1C[C@H]2[C@H](CN[C@@H]3CC(=O)CC[C@H]23)C[C@@H]1[C@H]1CC[C@@]2(C#C[C@H](CC[C@H](O)C[C@H](C3=CCNC(N)=C3)c3ccc4ccccc4c3)c3cc(O)c(OC)cc3CCC2=O)[C@H](O)C1
• InChI: InChI=1S/C55H70N4O6/c1-3-57-31-40-24-48-41(32-59-49-29-43(61)13-14-44(48)49)23-45(40)38-17-20-55(53(64)26-38)19-16-34(47-30-50(62)51(65-2)25-37(47)11-15-52(55)63)10-12-42(60)28-46(39-18-21-58-54(56)27-39)36-9-8-33-6-4-5-7-35(33)22-36/h4-9,18,22,25,27,30,34,38,40-42,44-46,48-49,53,57-60,62,64H,3,10-15,17,20-21,23-24,26,28-29,31-32,56H2,1-2H3/t34-,38-,40+,41-,42-,44+,45+,46-,48-,49+,53+,55+/m0/s1
• InChIKey: UQZSEORKKNRSBX-LALHXSLCSA-N
• XLogP: 7.16
• TPSA: 166.17 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	883.19
LogP ≤ 5	7.16
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,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The IUPAC name of (4aR,6aR,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (CID 163169199) is (4aR,6aR,8R,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-(ethylaminomethyl)-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,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?

The canonical SMILES for (4aR,6aR,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is CCNC[C@H]1C[C@H]2[C@H](CN[C@@H]3CC(=O)CC[C@H]23)C[C@@H]1[C@H]1CC[C@@]2(C#C[C@H](CC[C@H](O)C[C@H](C3=CCNC(N)=C3)c3ccc4ccccc4c3)c3cc(O)c(OC)cc3CCC2=O)[C@H](O)C1.

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

The InChIKey is UQZSEORKKNRSBX-LALHXSLCSA-N. The full InChI is InChI=1S/C55H70N4O6/c1-3-57-31-40-24-48-41(32-59-49-29-43(61)13-14-44(48)49)23-45(40)38-17-20-55(53(64)26-38)19-16-34(47-30-50(62)51(65-2)25-37(47)11-15-52(55)63)10-12-42(60)28-46(39-18-21-58-54(56)27-39)36-9-8-33-6-4-5-7-35(33)22-36/h4-9,18,22,25,27,30,34,38,40-42,44-46,48-49,53,57-60,62,64H,3,10-15,17,20-21,23-24,26,28-29,31-32,56H2,1-2H3/t34-,38-,40+,41-,42-,44+,45+,46-,48-,49+,53+,55+/m0/s1.

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

(4aR,6aR,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one has a molecular weight of 883.19 g/mol, XLogP of 7.16, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,8R,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-(ethylaminomethyl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 163169199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).