methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate

C33H35N3O5Si — CID 10908012

About methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate

methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate (PubChem CID 10908012) has the molecular formula C33H35N3O5Si and a molecular weight of 581.75 g/mol. Its IUPAC name is methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate.

Molecular Properties

• Compound Name: methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate
• PubChem CID: 10908012
• Molecular Formula: C33H35N3O5Si
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.23
• IUPAC Name: methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate
• SMILES: COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N([Si](C)(C)C(C)(C)C)C4
• InChI: InChI=1S/C33H35N3O5Si/c1-31(2,3)42(6,7)34-17-20-24-19-13-9-11-15-22(19)36-28(24)27-25(26(20)29(34)37)18-12-8-10-14-21(18)35(27)23-16-33(39,30(38)40-5)32(36,4)41-23/h8-15,23,39H,16-17H2,1-7H3/t23-,32+,33+/m0/s1
• InChIKey: SHAGVOKZTJUHNQ-MERRRHTOSA-N
• XLogP: 6.37
• TPSA: 85.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate?

The IUPAC name of methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate (CID 10908012) is methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate.

What is the SMILES notation for methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate?

The canonical SMILES for methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate is COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N([Si](C)(C)C(C)(C)C)C4.

What is the InChIKey of methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate?

The InChIKey is SHAGVOKZTJUHNQ-MERRRHTOSA-N. The full InChI is InChI=1S/C33H35N3O5Si/c1-31(2,3)42(6,7)34-17-20-24-19-13-9-11-15-22(19)36-28(24)27-25(26(20)29(34)37)18-12-8-10-14-21(18)35(27)23-16-33(39,30(38)40-5)32(36,4)41-23/h8-15,23,39H,16-17H2,1-7H3/t23-,32+,33+/m0/s1.

What are the key properties of methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate?

methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate has a molecular weight of 581.75 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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-carboxylate is sourced from PubChem (CID 10908012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).