7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione

C36H31N3O11 — CID 58716422

About 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione

7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione (PubChem CID 58716422) has the molecular formula C36H31N3O11 and a molecular weight of 681.65 g/mol. Its IUPAC name is 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione
• PubChem CID: 58716422
• Molecular Formula: C36H31N3O11
• Molecular Weight: 681.65 g/mol
• Exact Mass: 681.20
• IUPAC Name: 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione
• SMILES: O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc5c(cc4c23)OCCO5)C(=O)N1COCc1ccccc1
• InChI: InChI=1S/C36H31N3O11/c40-13-24-31(42)32(43)33(44)36(50-24)39-21-7-6-17(41)10-19(21)26-28-27(34(45)38(35(28)46)15-47-14-16-4-2-1-3-5-16)25-18-11-22-23(49-9-8-48-22)12-20(18)37-29(25)30(26)39/h1-7,10-12,24,31-33,36-37,40-44H,8-9,13-15H2
• InChIKey: ROGIIARKBAJDCZ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 196.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.65
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione?

The IUPAC name of 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione (CID 58716422) is 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione.

What is the SMILES notation for 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione?

The canonical SMILES for 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione is O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc5c(cc4c23)OCCO5)C(=O)N1COCc1ccccc1.

What is the InChIKey of 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione?

The InChIKey is ROGIIARKBAJDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O11/c40-13-24-31(42)32(43)33(44)36(50-24)39-21-7-6-17(41)10-19(21)26-28-27(34(45)38(35(28)46)15-47-14-16-4-2-1-3-5-16)25-18-11-22-23(49-9-8-48-22)12-20(18)37-29(25)30(26)39/h1-7,10-12,24,31-33,36-37,40-44H,8-9,13-15H2.

What are the key properties of 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione?

7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione has a molecular weight of 681.65 g/mol, XLogP of 2.65, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-13-(phenylmethoxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20,23-dioxa-3,13,27-triazaheptacyclo[14.11.0.02,10.04,9.011,15.017,26.019,24]heptacosa-1,4(9),5,7,10,15,17,19(24),25-nonaene-12,14-dione is sourced from PubChem (CID 58716422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).