18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one

C64H77N5O9 — CID 163177319

About 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one

18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one (PubChem CID 163177319) has the molecular formula C64H77N5O9 and a molecular weight of 1060.35 g/mol. Its IUPAC name is 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one.

Molecular Properties

• Compound Name: 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one
• PubChem CID: 163177319
• Molecular Formula: C64H77N5O9
• Molecular Weight: 1060.35 g/mol
• Exact Mass: 1059.57
• IUPAC Name: 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one
• SMILES: CCNCC1C2c3[nH]cc4c3C3C(C=C4)C(=O)CC4NCC(C(CCC(O)O)C1C1CCC5(C#CC(CC(O)C(O)CC(C6=CCNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)C(O)C1)C2C43
• InChI: InChI=1S/C64H77N5O9/c1-3-66-31-46-57(41(13-15-56(76)77)45-32-68-47-29-48(70)42-12-10-40-30-69-63-58(40)59(42)62(47)60(45)61(46)63)39-17-20-64(54(75)25-39)19-16-37(44-28-51(73)52(78-2)24-36(44)11-14-53(64)74)23-49(71)50(72)27-43(38-18-21-67-55(65)26-38)35-9-8-33-6-4-5-7-34(33)22-35/h4-10,12,18,22,24,26,28,30,37,39,41-43,45-47,49-50,54,56-57,59-62,66-69,71-73,75-77H,3,11,13-15,17,20-21,23,25,27,29,31-32,65H2,1-2H3
• InChIKey: XTTBRJSFEUQTAV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 242.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.35
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one?

The IUPAC name of 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one (CID 163177319) is 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one.

What is the SMILES notation for 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one?

The canonical SMILES for 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one is CCNCC1C2c3[nH]cc4c3C3C(C=C4)C(=O)CC4NCC(C(CCC(O)O)C1C1CCC5(C#CC(CC(O)C(O)CC(C6=CCNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)C(O)C1)C2C43.

What is the InChIKey of 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one?

The InChIKey is XTTBRJSFEUQTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H77N5O9/c1-3-66-31-46-57(41(13-15-56(76)77)45-32-68-47-29-48(70)42-12-10-40-30-69-63-58(40)59(42)62(47)60(45)61(46)63)39-17-20-64(54(75)25-39)19-16-37(44-28-51(73)52(78-2)24-36(44)11-14-53(64)74)23-49(71)50(72)27-43(38-18-21-67-55(65)26-38)35-9-8-33-6-4-5-7-34(33)22-35/h4-10,12,18,22,24,26,28,30,37,39,41-43,45-47,49-50,54,56-57,59-62,66-69,71-73,75-77H,3,11,13-15,17,20-21,23,25,27,29,31-32,65H2,1-2H3.

What are the key properties of 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one?

18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one has a molecular weight of 1060.35 g/mol, XLogP of 6.13, 15 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[11-[5-(6-amino-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]-17-(3,3-dihydroxypropyl)-19-(ethylaminomethyl)-5,14-diazahexacyclo[11.8.0.02,10.03,7.04,20.016,21]henicosa-3,6,8-trien-11-one is sourced from PubChem (CID 163177319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).