6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

C30H26N6O9 — CID 23125778

About 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 23125778) has the molecular formula C30H26N6O9 and a molecular weight of 614.57 g/mol. Its IUPAC name is 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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: 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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: 23125778
• Molecular Formula: C30H26N6O9
• Molecular Weight: 614.57 g/mol
• Exact Mass: 614.18
• IUPAC Name: 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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: O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccn[nH]1
• InChI: InChI=1S/C30H26N6O9/c37-10-18-25(40)26(41)27(42)30(45-18)35-17-8-13(39)2-4-15(17)20-22-21(28(43)36(29(22)44)32-9-11-5-6-31-34-11)19-14-3-1-12(38)7-16(14)33-23(19)24(20)35/h1-8,18,25-27,30,32-33,37-42H,9-10H2,(H,31,34)
• InChIKey: KZDVWLXYZHIQBM-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 229.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	9
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 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 23125778) is 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccn[nH]1.

What is the InChIKey of 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 KZDVWLXYZHIQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O9/c37-10-18-25(40)26(41)27(42)30(45-18)35-17-8-13(39)2-4-15(17)20-22-21(28(43)36(29(22)44)32-9-11-5-6-31-34-11)19-14-3-1-12(38)7-16(14)33-23(19)24(20)35/h1-8,18,25-27,30,32-33,37-42H,9-10H2,(H,31,34).

What are the key properties of 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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?

6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 614.57 g/mol, XLogP of 0.84, 5 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-dihydroxy-13-(1H-pyrazol-5-ylmethylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 23125778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).