(15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde

C35H29N3O6 — CID 10875629

About (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde

(15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde (PubChem CID 10875629) has the molecular formula C35H29N3O6 and a molecular weight of 587.63 g/mol. Its IUPAC name is (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde.

Molecular Properties

• Compound Name: (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde
• PubChem CID: 10875629
• Molecular Formula: C35H29N3O6
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.21
• IUPAC Name: (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde
• SMILES: COc1ccc(CN2Cc3c(c4c5ccccc5n5c4c4c3c3ccccc3n4[C@@]3(C)O[C@@H]5C[C@]3(O)C=O)C2=O)cc1OC
• InChI: InChI=1S/C35H29N3O6/c1-34-35(41,18-39)15-27(44-34)37-23-10-6-4-8-20(23)29-30-22(28-21-9-5-7-11-24(21)38(34)32(28)31(29)37)17-36(33(30)40)16-19-12-13-25(42-2)26(14-19)43-3/h4-14,18,27,41H,15-17H2,1-3H3/t27-,34+,35+/m1/s1
• InChIKey: CLUGKFMKLDNAPE-IWRCCSPMSA-N
• XLogP: 5.61
• TPSA: 95.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde?

The IUPAC name of (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde (CID 10875629) is (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde.

What is the SMILES notation for (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde?

The canonical SMILES for (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde is COc1ccc(CN2Cc3c(c4c5ccccc5n5c4c4c3c3ccccc3n4[C@@]3(C)O[C@@H]5C[C@]3(O)C=O)C2=O)cc1OC.

What is the InChIKey of (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde?

The InChIKey is CLUGKFMKLDNAPE-IWRCCSPMSA-N. The full InChI is InChI=1S/C35H29N3O6/c1-34-35(41,18-39)15-27(44-34)37-23-10-6-4-8-20(23)29-30-22(28-21-9-5-7-11-24(21)38(34)32(28)31(29)37)17-36(33(30)40)16-19-12-13-25(42-2)26(14-19)43-3/h4-14,18,27,41H,15-17H2,1-3H3/t27-,34+,35+/m1/s1.

What are the key properties of (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde?

(15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde has a molecular weight of 587.63 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde is sourced from PubChem (CID 10875629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).