(2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione

C26H17F2N3O6 — CID 59907240

About (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione

(2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione (PubChem CID 59907240) has the molecular formula C26H17F2N3O6 and a molecular weight of 505.43 g/mol. Its IUPAC name is (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione.

Molecular Properties

• Compound Name: (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione
• PubChem CID: 59907240
• Molecular Formula: C26H17F2N3O6
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.11
• IUPAC Name: (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione
• SMILES: O=C1NC(=O)c2c1c1c3cc(F)ccc3n3c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]13
• InChI: InChI=1S/C26H17F2N3O6/c27-8-1-3-12-10(5-8)15-17-18(25(36)29-24(17)35)16-11-6-9(28)2-4-13(11)31-20(16)19(15)30(12)21-23(34)22(33)14(7-32)37-26(21)31/h1-6,14,21-23,26,32-34H,7H2,(H,29,35,36)/t14-,21+,22-,23-,26-/m1/s1
• InChIKey: UCERMCSTIKWTEY-XUNXZZRJSA-N
• XLogP: 2.23
• TPSA: 125.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?

The IUPAC name of (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione (CID 59907240) is (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione.

What is the SMILES notation for (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?

The canonical SMILES for (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione is O=C1NC(=O)c2c1c1c3cc(F)ccc3n3c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]13.

What is the InChIKey of (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?

The InChIKey is UCERMCSTIKWTEY-XUNXZZRJSA-N. The full InChI is InChI=1S/C26H17F2N3O6/c27-8-1-3-12-10(5-8)15-17-18(25(36)29-24(17)35)16-11-6-9(28)2-4-13(11)31-20(16)19(15)30(12)21-23(34)22(33)14(7-32)37-26(21)31/h1-6,14,21-23,26,32-34H,7H2,(H,29,35,36)/t14-,21+,22-,23-,26-/m1/s1.

What are the key properties of (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?

(2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione has a molecular weight of 505.43 g/mol, XLogP of 2.23, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S,6R,7S)-12,24-difluoro-5,6-dihydroxy-4-(hydroxymethyl)-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione is sourced from PubChem (CID 59907240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).