23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C25H20N4O7 — CID 22244079

About 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 22244079) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
• PubChem CID: 22244079
• Molecular Formula: C25H20N4O7
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.13
• IUPAC Name: 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
• SMILES: O=C1NC(=O)c2c1c1c3cccnc3[nH]c1c1c2c2ccccc2n1C1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C25H20N4O7/c30-8-12-19(31)20(32)21(33)25(36-12)29-11-6-2-1-4-9(11)14-16-15(23(34)28-24(16)35)13-10-5-3-7-26-22(10)27-17(13)18(14)29/h1-7,12,19-21,25,30-33H,8H2,(H,26,27)(H,28,34,35)
• InChIKey: WNIMDBQMVRWWCT-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 169.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	6
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 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?

The IUPAC name of 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 22244079) is 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

What is the SMILES notation for 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?

The canonical SMILES for 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cccnc3[nH]c1c1c2c2ccccc2n1C1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?

The InChIKey is WNIMDBQMVRWWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7/c30-8-12-19(31)20(32)21(33)25(36-12)29-11-6-2-1-4-9(11)14-16-15(23(34)28-24(16)35)13-10-5-3-7-26-22(10)27-17(13)18(14)29/h1-7,12,19-21,25,30-33H,8H2,(H,26,27)(H,28,34,35).

What are the key properties of 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?

23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 488.46 g/mol, XLogP of 0.68, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 22244079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).