16-[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]-17-(ethylaminomethyl)-15-(3-hydroxypropyl)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one

C64H81N5O8 — CID 163154717

About 16-[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]-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-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]-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 163154717) has the molecular formula C64H81N5O8 and a molecular weight of 1048.38 g/mol. Its IUPAC name is 16-[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]-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-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]-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: 163154717
• Molecular Formula: C64H81N5O8
• Molecular Weight: 1048.38 g/mol
• Exact Mass: 1047.61
• IUPAC Name: 16-[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]-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=C(CC)CNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)C(O)C1)C2C43
• InChI: InChI=1S/C64H81N5O8/c1-4-35-32-69-58(65)31-47(35)46(38-13-12-36-9-6-7-10-37(36)23-38)30-53(73)52(72)24-40-16-19-64(56(75)15-14-39-25-55(77-3)54(74)29-45(39)40)20-17-41(26-57(64)76)59-43(11-8-22-70)49-34-68-51-28-42(71)27-48-44-18-21-67-63(44)62(61(49)60(48)51)50(59)33-66-5-2/h6-7,9-10,12-13,18,21,23,25,29,31,40-41,43,46,48-53,57,59-62,66-70,72-74,76H,4-5,8,11,14-15,17,20,22,24,26-28,30,32-34,65H2,1-3H3
• InChIKey: OQTAKCLBAYEALB-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 222.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1048.38
LogP ≤ 5	7.34
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-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]-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-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]-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 163154717) is 16-[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]-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-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]-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-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]-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=C(CC)CNC(N)=C6)c6ccc7ccccc7c6)c6cc(O)c(OC)cc6CCC5=O)C(O)C1)C2C43.

What is the InChIKey of 16-[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]-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 OQTAKCLBAYEALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H81N5O8/c1-4-35-32-69-58(65)31-47(35)46(38-13-12-36-9-6-7-10-37(36)23-38)30-53(73)52(72)24-40-16-19-64(56(75)15-14-39-25-55(77-3)54(74)29-45(39)40)20-17-41(26-57(64)76)59-43(11-8-22-70)49-34-68-51-28-42(71)27-48-44-18-21-67-63(44)62(61(49)60(48)51)50(59)33-66-5-2/h6-7,9-10,12-13,18,21,23,25,29,31,40-41,43,46,48-53,57,59-62,66-70,72-74,76H,4-5,8,11,14-15,17,20,22,24,26-28,30,32-34,65H2,1-3H3.

What are the key properties of 16-[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]-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-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]-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 1048.38 g/mol, XLogP of 7.34, 16 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-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]-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 163154717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).