18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one

C66H83N5O8 — CID 163147492

About 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one

18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one (PubChem CID 163147492) has the molecular formula C66H83N5O8 and a molecular weight of 1074.42 g/mol. Its IUPAC name is 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one.

Molecular Properties

• Compound Name: 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one
• PubChem CID: 163147492
• Molecular Formula: C66H83N5O8
• Molecular Weight: 1074.42 g/mol
• Exact Mass: 1073.62
• IUPAC Name: 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one
• SMILES: CCNCC1C2c3[nH]cc4c3C3C(CC4)C(=O)CC4NCC(C(CCCO)C1C1CCC5(C#CC(CC(O)C(O)CC(C6=C(CC)CNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)C(O)C1)C2C43
• InChI: InChI=1S/C66H83N5O8/c1-4-35-31-70-58(67)29-47(35)46(38-13-12-36-9-6-7-10-37(36)23-38)28-53(75)52(74)24-40-18-20-66(56(77)17-15-39-25-55(79-3)54(76)27-45(39)40)21-19-41(26-57(66)78)59-43(11-8-22-72)48-34-69-50-30-51(73)44-16-14-42-32-71-65-60(42)61(44)64(50)62(48)63(65)49(59)33-68-5-2/h6-7,9-10,12-13,23,25,27,29,32,40-41,43-44,46,48-50,52-53,57,59,61-64,68-72,74-76,78H,4-5,8,11,14-17,19,21-22,24,26,28,30-31,33-34,67H2,1-3H3
• InChIKey: MCSJHROVSWERDK-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 222.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.42
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

The IUPAC name of 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one (CID 163147492) is 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one.

What is the SMILES notation for 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

The canonical SMILES for 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one is CCNCC1C2c3[nH]cc4c3C3C(CC4)C(=O)CC4NCC(C(CCCO)C1C1CCC5(C#CC(CC(O)C(O)CC(C6=C(CC)CNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)C(O)C1)C2C43.

What is the InChIKey of 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

The InChIKey is MCSJHROVSWERDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H83N5O8/c1-4-35-31-70-58(67)29-47(35)46(38-13-12-36-9-6-7-10-37(36)23-38)28-53(75)52(74)24-40-18-20-66(56(77)17-15-39-25-55(79-3)54(76)27-45(39)40)21-19-41(26-57(66)78)59-43(11-8-22-72)48-34-69-50-30-51(73)44-16-14-42-32-71-65-60(42)61(44)64(50)62(48)63(65)49(59)33-68-5-2/h6-7,9-10,12-13,23,25,27,29,32,40-41,43-44,46,48-50,52-53,57,59,61-64,68-72,74-76,78H,4-5,8,11,14-17,19,21-22,24,26,28,30-31,33-34,67H2,1-3H3.

What are the key properties of 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one?

18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one has a molecular weight of 1074.42 g/mol, XLogP of 7.51, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[11-[5-(6-amino-3-ethyl-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-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]-19-(ethylaminomethyl)-17-(3-hydroxypropyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6-dien-11-one is sourced from PubChem (CID 163147492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).