13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

C62H53N3O8 — CID 101048099

About 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 101048099) has the molecular formula C62H53N3O8 and a molecular weight of 968.12 g/mol. Its IUPAC name is 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
• PubChem CID: 101048099
• Molecular Formula: C62H53N3O8
• Molecular Weight: 968.12 g/mol
• Exact Mass: 967.38
• IUPAC Name: 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
• SMILES: CN1C(=O)c2c(c3c4ccccc4n([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O
• InChI: InChI=1S/C62H53N3O8/c1-64-60(66)53-51-46-32-31-45(69-35-41-21-9-3-10-22-41)33-48(46)63-55(51)56-52(54(53)61(64)67)47-29-17-18-30-49(47)65(56)62-59(72-38-44-27-15-6-16-28-44)58(71-37-43-25-13-5-14-26-43)57(70-36-42-23-11-4-12-24-42)50(73-62)39-68-34-40-19-7-2-8-20-40/h2-33,50,57-59,62-63H,34-39H2,1H3/t50-,57-,58+,59-,62-/m1/s1
• InChIKey: CCAMEFNWDKARAX-WRDRHERNSA-N
• XLogP: 12.10
• TPSA: 113.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.12
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	1
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 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?

The IUPAC name of 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (CID 101048099) is 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

What is the SMILES notation for 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?

The canonical SMILES for 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is CN1C(=O)c2c(c3c4ccccc4n([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O.

What is the InChIKey of 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?

The InChIKey is CCAMEFNWDKARAX-WRDRHERNSA-N. The full InChI is InChI=1S/C62H53N3O8/c1-64-60(66)53-51-46-32-31-45(69-35-41-21-9-3-10-22-41)33-48(46)63-55(51)56-52(54(53)61(64)67)47-29-17-18-30-49(47)65(56)62-59(72-38-44-27-15-6-16-28-44)58(71-37-43-25-13-5-14-26-43)57(70-36-42-23-11-4-12-24-42)50(73-62)39-68-34-40-19-7-2-8-20-40/h2-33,50,57-59,62-63H,34-39H2,1H3/t50-,57-,58+,59-,62-/m1/s1.

What are the key properties of 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?

13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 968.12 g/mol, XLogP of 12.10, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-20-phenylmethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 101048099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).