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

C59H71N5O7 — CID 163118099

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)-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)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one (PubChem CID 163118099) has the molecular formula C59H71N5O7 and a molecular weight of 962.24 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)-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)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one
• PubChem CID: 163118099
• Molecular Formula: C59H71N5O7
• Molecular Weight: 962.24 g/mol
• Exact Mass: 961.54
• 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)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one
• SMILES: CCNCC1C(C2CCC3(C#CC(CC(O)C(O)CC(C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)C(O)C2)CC2CNC3CC(=O)CC4c5cc[nH]c5C1C2C34
• InChI: InChI=1S/C59H71N5O7/c1-3-61-31-46-44(21-39-30-64-47-27-40(65)26-45-41-15-19-63-58(41)57(46)55(39)56(45)47)37-13-17-59(53(70)24-37)16-12-36(43-29-50(68)51(71-2)23-35(43)10-11-52(59)69)22-48(66)49(67)28-42(38-14-18-62-54(60)25-38)34-9-8-32-6-4-5-7-33(32)20-34/h4-9,14-15,19-20,23,25,29,36-37,39,42,44-49,53,55-57,61-64,66-68,70H,3,10-11,13,17-18,21-22,24,26-28,30-31,60H2,1-2H3
• InChIKey: ANTFJSSOZJKQRP-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 202.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	962.24
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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)-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)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one (CID 163118099) 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)-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)-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)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one is CCNCC1C(C2CCC3(C#CC(CC(O)C(O)CC(C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)C(O)C2)CC2CNC3CC(=O)CC4c5cc[nH]c5C1C2C34.

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

The InChIKey is ANTFJSSOZJKQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71N5O7/c1-3-61-31-46-44(21-39-30-64-47-27-40(65)26-45-41-15-19-63-58(41)57(46)55(39)56(45)47)37-13-17-59(53(70)24-37)16-12-36(43-29-50(68)51(71-2)23-35(43)10-11-52(59)69)22-48(66)49(67)28-42(38-14-18-62-54(60)25-38)34-9-8-32-6-4-5-7-33(32)20-34/h4-9,14-15,19-20,23,25,29,36-37,39,42,44-49,53,55-57,61-64,66-68,70H,3,10-11,13,17-18,21-22,24,26-28,30-31,60H2,1-2H3.

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)-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)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one has a molecular weight of 962.24 g/mol, XLogP of 6.56, 12 rotatable bonds, 9 hydrogen bond donors, and 11 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)-3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-dien-9-one is sourced from PubChem (CID 163118099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).