(4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one

C60H78N4O6 — CID 163177832

About (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one

(4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one (PubChem CID 163177832) has the molecular formula C60H78N4O6 and a molecular weight of 951.31 g/mol. Its IUPAC name is (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one.

Molecular Properties

• Compound Name: (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one
• PubChem CID: 163177832
• Molecular Formula: C60H78N4O6
• Molecular Weight: 951.31 g/mol
• Exact Mass: 950.59
• IUPAC Name: (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one
• SMILES: CCNC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)C[C@@H]3NC3(CCCCC3)[C@@H]2C[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/C60H78N4O6/c1-3-62-36-44-28-51-47-17-16-46(66)33-53(47)64-60(22-7-4-8-23-60)52(51)34-49(44)42-20-25-59(57(69)30-42)24-19-38(50-35-54(67)55(70-2)29-41(50)14-18-56(59)68)13-15-45(65)32-48(43-21-26-63-58(61)31-43)40-12-11-37-9-5-6-10-39(37)27-40/h5-6,9-12,21,27,29,31,35,38,42,44-45,47-49,51-53,57,62-65,67,69H,3-4,7-8,13-18,20,22-23,25-26,28,30,32-34,36,61H2,1-2H3/t38-,42-,44-,45-,47-,48-,49-,51+,52+,53-,57+,59+/m0/s1
• InChIKey: XZIRBBGJMVYQSK-ZMBDGQGCSA-N
• XLogP: 8.86
• TPSA: 166.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.31
LogP ≤ 5	8.86
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 (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one?

The IUPAC name of (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one (CID 163177832) is (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one.

What is the SMILES notation for (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one?

The canonical SMILES for (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one is CCNC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)C[C@@H]3NC3(CCCCC3)[C@@H]2C[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 (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one?

The InChIKey is XZIRBBGJMVYQSK-ZMBDGQGCSA-N. The full InChI is InChI=1S/C60H78N4O6/c1-3-62-36-44-28-51-47-17-16-46(66)33-53(47)64-60(22-7-4-8-23-60)52(51)34-49(44)42-20-25-59(57(69)30-42)24-19-38(50-35-54(67)55(70-2)29-41(50)14-18-56(59)68)13-15-45(65)32-48(43-21-26-63-58(61)31-43)40-12-11-37-9-5-6-10-39(37)27-40/h5-6,9-12,21,27,29,31,35,38,42,44-45,47-49,51-53,57,62-65,67,69H,3-4,7-8,13-18,20,22-23,25-26,28,30,32-34,36,61H2,1-2H3/t38-,42-,44-,45-,47-,48-,49-,51+,52+,53-,57+,59+/m0/s1.

What are the key properties of (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one?

(4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one has a molecular weight of 951.31 g/mol, XLogP of 8.86, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,8S,9R,10aR,10bS)-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)spiro[1,2,4,4a,5,6a,7,8,9,10,10a,10b-dodecahydrophenanthridine-6,1'-cyclohexane]-3-one is sourced from PubChem (CID 163177832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).