16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one

C62H77N5O8 — CID 163141405

About 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one

16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one (PubChem CID 163141405) has the molecular formula C62H77N5O8 and a molecular weight of 1020.32 g/mol. Its IUPAC name is 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one.

Molecular Properties

• Compound Name: 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one
• PubChem CID: 163141405
• Molecular Formula: C62H77N5O8
• Molecular Weight: 1020.32 g/mol
• Exact Mass: 1019.58
• IUPAC Name: 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one
• SMILES: CCNCC1C2c3[nH]ccc3C3CC(=O)CC4NCC(C(CCCO)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/C62H77N5O8/c1-3-64-32-48-57(42(9-6-22-68)47-33-67-49-29-41(69)28-46-43-17-21-66-61(43)60(48)59(47)58(46)49)40-15-19-62(55(74)26-40)18-14-38(45-31-52(72)53(75-2)25-37(45)12-13-54(62)73)24-50(70)51(71)30-44(39-16-20-65-56(63)27-39)36-11-10-34-7-4-5-8-35(34)23-36/h4-5,7-8,10-11,16-17,21,23,25,27,31,38,40,42,44,46-51,55,57-60,64-68,70-72,74H,3,6,9,12-13,15,19-20,22,24,26,28-30,32-33,63H2,1-2H3
• InChIKey: JXBMDAZZZZERBB-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 222.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1020.32
LogP ≤ 5	6.56
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 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one?

The IUPAC name of 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one (CID 163141405) is 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one.

What is the SMILES notation for 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one?

The canonical SMILES for 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one is CCNCC1C2c3[nH]ccc3C3CC(=O)CC4NCC(C(CCCO)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 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one?

The InChIKey is JXBMDAZZZZERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H77N5O8/c1-3-64-32-48-57(42(9-6-22-68)47-33-67-49-29-41(69)28-46-43-17-21-66-61(43)60(48)59(47)58(46)49)40-15-19-62(55(74)26-40)18-14-38(45-31-52(72)53(75-2)25-37(45)12-13-54(62)73)24-50(70)51(71)30-44(39-16-20-65-56(63)27-39)36-11-10-34-7-4-5-8-35(34)23-36/h4-5,7-8,10-11,16-17,21,23,25,27,31,38,40,42,44,46-51,55,57-60,64-68,70-72,74H,3,6,9,12-13,15,19-20,22,24,26,28-30,32-33,63H2,1-2H3.

What are the key properties of 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one?

16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one has a molecular weight of 1020.32 g/mol, XLogP of 6.56, 15 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[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-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one is sourced from PubChem (CID 163141405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).