19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione

C25H19N5O9 — CID 10119372

About 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione

19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione (PubChem CID 10119372) has the molecular formula C25H19N5O9 and a molecular weight of 533.45 g/mol. Its IUPAC name is 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione
• PubChem CID: 10119372
• Molecular Formula: C25H19N5O9
• Molecular Weight: 533.45 g/mol
• Exact Mass: 533.12
• IUPAC Name: 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione
• SMILES: O=C1NC(=O)c2c1c1c3cc([N+](=O)[O-])ccc3[nH]c1c1c2c2cccnc2n1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H19N5O9/c31-7-12-19(32)20(33)21(34)25(39-12)29-18-14(9-2-1-5-26-22(9)29)16-15(23(35)28-24(16)36)13-10-6-8(30(37)38)3-4-11(10)27-17(13)18/h1-6,12,19-21,25,27,31-34H,7H2,(H,28,35,36)/t12-,19-,20+,21-,25?/m1/s1
• InChIKey: ZAAOXEQLHIFHMN-KJZKWERXSA-N
• XLogP: 0.59
• TPSA: 213.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione?

The IUPAC name of 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione (CID 10119372) is 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione.

What is the SMILES notation for 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione?

The canonical SMILES for 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cc([N+](=O)[O-])ccc3[nH]c1c1c2c2cccnc2n1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione?

The InChIKey is ZAAOXEQLHIFHMN-KJZKWERXSA-N. The full InChI is InChI=1S/C25H19N5O9/c31-7-12-19(32)20(33)21(34)25(39-12)29-18-14(9-2-1-5-26-22(9)29)16-15(23(35)28-24(16)36)13-10-6-8(30(37)38)3-4-11(10)27-17(13)18/h1-6,12,19-21,25,27,31-34H,7H2,(H,28,35,36)/t12-,19-,20+,21-,25?/m1/s1.

What are the key properties of 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione?

19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione has a molecular weight of 533.45 g/mol, XLogP of 0.59, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19-nitro-3-[(3R,4S,5S,6R)-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(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 10119372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).