(15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol

C26H18N4O3 — CID 91501917

About (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol

(15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol (PubChem CID 91501917) has the molecular formula C26H18N4O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol.

Molecular Properties

• Compound Name: (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol
• PubChem CID: 91501917
• Molecular Formula: C26H18N4O3
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.14
• IUPAC Name: (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol
• SMILES: [C-]#[N+][C@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31
• InChI: InChI=1S/C26H18N4O3/c1-25-26(32,27-2)11-18(33-25)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(25)23(19)22(20)29/h3-10,12,18,28,31-32H,11H2,1H3/t18?,25-,26-/m0/s1
• InChIKey: BAXXSRNUOTYNNT-DMVVYWCZSA-N
• XLogP: 5.30
• TPSA: 79.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol?

The IUPAC name of (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol (CID 91501917) is (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol.

What is the SMILES notation for (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol?

The canonical SMILES for (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol is [C-]#[N+][C@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31.

What is the InChIKey of (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol?

The InChIKey is BAXXSRNUOTYNNT-DMVVYWCZSA-N. The full InChI is InChI=1S/C26H18N4O3/c1-25-26(32,27-2)11-18(33-25)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(25)23(19)22(20)29/h3-10,12,18,28,31-32H,11H2,1H3/t18?,25-,26-/m0/s1.

What are the key properties of (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol?

(15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol has a molecular weight of 434.46 g/mol, XLogP of 5.30, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol is sourced from PubChem (CID 91501917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).