24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one

C71H85N5O9 — CID 163126337

About 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one

24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one (PubChem CID 163126337) has the molecular formula C71H85N5O9 and a molecular weight of 1152.49 g/mol. Its IUPAC name is 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one.

Molecular Properties

• Compound Name: 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one
• PubChem CID: 163126337
• Molecular Formula: C71H85N5O9
• Molecular Weight: 1152.49 g/mol
• Exact Mass: 1151.63
• IUPAC Name: 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one
• SMILES: COc1cc2c(cc1O)C(CC(O)C(O)CC(C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#CC1(CCC(C3C4CNC5(C)CCCC5C#CCC5NC6CC(=O)C7CCc8c[nH]c9c8C7C6C(C94)C5C3CCC(O)O)CC1O)C(=O)CC2
• InChI: InChI=1S/C71H85N5O9/c1-70-23-6-10-45(70)9-5-11-51-64-47(17-19-61(83)84)62(50(36-75-70)66-68(64)67-52(76-51)34-53(77)46-16-14-44-35-74-69(66)63(44)65(46)67)43-21-25-71(59(82)30-43)24-20-41(49-33-56(80)57(85-2)29-40(49)15-18-58(71)81)28-54(78)55(79)32-48(42-22-26-73-60(72)31-42)39-13-12-37-7-3-4-8-38(37)27-39/h3-4,7-8,12-13,22,27,29,31,33,35,41,43,45-48,50-52,54-55,59,61-62,64-68,73-76,78-80,82-84H,6,10-11,14-19,21,23,25-26,28,30,32,34,36,72H2,1-2H3
• InChIKey: DKZJJCDGAROOAK-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 242.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1152.49
LogP ≤ 5	7.36
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 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one?

The IUPAC name of 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one (CID 163126337) is 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one.

What is the SMILES notation for 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one?

The canonical SMILES for 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one is COc1cc2c(cc1O)C(CC(O)C(O)CC(C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#CC1(CCC(C3C4CNC5(C)CCCC5C#CCC5NC6CC(=O)C7CCc8c[nH]c9c8C7C6C(C94)C5C3CCC(O)O)CC1O)C(=O)CC2.

What is the InChIKey of 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one?

The InChIKey is DKZJJCDGAROOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H85N5O9/c1-70-23-6-10-45(70)9-5-11-51-64-47(17-19-61(83)84)62(50(36-75-70)66-68(64)67-52(76-51)34-53(77)46-16-14-44-35-74-69(66)63(44)65(46)67)43-21-25-71(59(82)30-43)24-20-41(49-33-56(80)57(85-2)29-40(49)15-18-58(71)81)28-54(78)55(79)32-48(42-22-26-73-60(72)31-42)39-13-12-37-7-3-4-8-38(37)27-39/h3-4,7-8,12-13,22,27,29,31,33,35,41,43,45-48,50-52,54-55,59,61-62,64-68,73-76,78-80,82-84H,6,10-11,14-19,21,23,25-26,28,30,32,34,36,72H2,1-2H3.

What are the key properties of 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one?

24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one has a molecular weight of 1152.49 g/mol, XLogP of 7.36, 12 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[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]-25-(3,3-dihydroxypropyl)-20-methyl-2,11,21-triazaoctacyclo[21.7.1.04,30.07,29.010,28.012,26.016,20.027,31]hentriaconta-1(30),3-dien-14-yn-8-one is sourced from PubChem (CID 163126337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).