methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate

C27H19N3O7 — CID 72798939

About methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate

methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate (PubChem CID 72798939) has the molecular formula C27H19N3O7 and a molecular weight of 497.46 g/mol. Its IUPAC name is methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate.

Molecular Properties

• Compound Name: methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate
• PubChem CID: 72798939
• Molecular Formula: C27H19N3O7
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.12
• IUPAC Name: methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate
• SMILES: COC(=O)C1(O)CC2OC1(C)n1c3ccc(O)cc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
• InChI: InChI=1S/C27H19N3O7/c1-26-27(35,25(34)36-2)10-16(37-26)29-14-6-4-3-5-12(14)17-19-20(24(33)28-23(19)32)18-13-9-11(31)7-8-15(13)30(26)22(18)21(17)29/h3-9,16,31,35H,10H2,1-2H3,(H,28,32,33)
• InChIKey: RTJFTGZTCMXTOW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 132.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate?

The IUPAC name of methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate (CID 72798939) is methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate.

What is the SMILES notation for methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate?

The canonical SMILES for methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate is COC(=O)C1(O)CC2OC1(C)n1c3ccc(O)cc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.

What is the InChIKey of methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate?

The InChIKey is RTJFTGZTCMXTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7/c1-26-27(35,25(34)36-2)10-16(37-26)29-14-6-4-3-5-12(14)17-19-20(24(33)28-23(19)32)18-13-9-11(31)7-8-15(13)30(26)22(18)21(17)29/h3-9,16,31,35H,10H2,1-2H3,(H,28,32,33).

What are the key properties of methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate?

methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate has a molecular weight of 497.46 g/mol, XLogP of 3.00, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate is sourced from PubChem (CID 72798939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).