3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C96H87N3O14 — CID 62705825

About 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 62705825) has the molecular formula C96H87N3O14 and a molecular weight of 1506.76 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• PubChem CID: 62705825
• Molecular Formula: C96H87N3O14
• Molecular Weight: 1506.76 g/mol
• Exact Mass: 1505.62
• IUPAC Name: 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• SMILES: CN1C(=O)c2c(c3c4ccc(OCc5ccccc5)cc4n([C@@H]4O[C@H](COCc5ccccc5)[C@@H](O[C@H]5O[C@H](COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O
• InChI: InChI=1S/C96H87N3O14/c1-98-93(100)83-81-75-49-47-73(104-55-66-33-15-4-16-34-66)51-77(75)97-85(81)86-82(84(83)94(98)101)76-50-48-74(105-56-67-35-17-5-18-36-67)52-78(76)99(86)95-91(109-60-71-43-25-9-26-44-71)90(108-59-70-41-23-8-24-42-70)88(80(111-95)63-103-54-65-31-13-3-14-32-65)113-96-92(110-61-72-45-27-10-28-46-72)89(107-58-69-39-21-7-22-40-69)87(106-57-68-37-19-6-20-38-68)79(112-96)62-102-53-64-29-11-2-12-30-64/h2-52,79-80,87-92,95-97H,53-63H2,1H3/t79-,80-,87-,88-,89+,90+,91-,92-,95-,96-/m1/s1
• InChIKey: RIGWADGPJNJVRF-VUWHJPGMSA-N
• XLogP: 18.18
• TPSA: 168.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.76
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The IUPAC name of 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 62705825) is 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

What is the SMILES notation for 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The canonical SMILES for 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is CN1C(=O)c2c(c3c4ccc(OCc5ccccc5)cc4n([C@@H]4O[C@H](COCc5ccccc5)[C@@H](O[C@H]5O[C@H](COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O.

What is the InChIKey of 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The InChIKey is RIGWADGPJNJVRF-VUWHJPGMSA-N. The full InChI is InChI=1S/C96H87N3O14/c1-98-93(100)83-81-75-49-47-73(104-55-66-33-15-4-16-34-66)51-77(75)97-85(81)86-82(84(83)94(98)101)76-50-48-74(105-56-67-35-17-5-18-36-67)52-78(76)99(86)95-91(109-60-71-43-25-9-26-44-71)90(108-59-70-41-23-8-24-42-70)88(80(111-95)63-103-54-65-31-13-3-14-32-65)113-96-92(110-61-72-45-27-10-28-46-72)89(107-58-69-39-21-7-22-40-69)87(106-57-68-37-19-6-20-38-68)79(112-96)62-102-53-64-29-11-2-12-30-64/h2-52,79-80,87-92,95-97H,53-63H2,1H3/t79-,80-,87-,88-,89+,90+,91-,92-,95-,96-/m1/s1.

What are the key properties of 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 1506.76 g/mol, XLogP of 18.18, 32 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]-13-methyl-6,20-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 62705825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).