methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate

C27H21N3O5 — CID 91586003

About methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate

methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate (PubChem CID 91586003) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate.

Molecular Properties

• Compound Name: methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate
• PubChem CID: 91586003
• Molecular Formula: C27H21N3O5
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.15
• IUPAC Name: methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate
• SMILES: COC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31
• InChI: InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)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(26)23(19)22(20)29/h3-10,12,18,28,31,33H,11H2,1-2H3/t18?,26-,27-/m0/s1
• InChIKey: IBIHNNQEJSJPFF-BEJFKGIZSA-N
• XLogP: 4.60
• TPSA: 101.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate?

The IUPAC name of methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate (CID 91586003) is methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate.

What is the SMILES notation for methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate?

The canonical SMILES for methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate is COC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31.

What is the InChIKey of methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate?

The InChIKey is IBIHNNQEJSJPFF-BEJFKGIZSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)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(26)23(19)22(20)29/h3-10,12,18,28,31,33H,11H2,1-2H3/t18?,26-,27-/m0/s1.

What are the key properties of methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate?

methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 4.60, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (15S,16R)-3,16-dihydroxy-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-16-carboxylate is sourced from PubChem (CID 91586003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).