(17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

C25H16N6O3 — CID 58901521

IUPAC(17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
SMILES[N-]=[N+]=NC1C2CC([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C25H16N6O3/c26-29-28-20-14-9-15(23(20)32)31-13-8-4-2-6-11(13)17-19-18(24(33)27-25(19)34)16-10-5-1-3-7-12(10)30(14)21(16)22(17)31/h1-8,14-15,20,23,32H,9H2,(H,27,33,34)/t14?,15?,20?,23-/m1/s1
InChIKeyXSSXJOIEVFSCAZ-BVDHZKCNSA-N
MW448.44 g/mol
LogP4.33
Rot. Bonds1

About (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

(17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione (PubChem CID 58901521) has the molecular formula C25H16N6O3 and a molecular weight of 448.44 g/mol. Its IUPAC name is (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione.

Molecular Properties

Compound Name(17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
PubChem CID58901521
Molecular FormulaC25H16N6O3
Molecular Weight448.44 g/mol
Exact Mass448.13
IUPAC Name(17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
SMILES[N-]=[N+]=NC1C2CC([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C25H16N6O3/c26-29-28-20-14-9-15(23(20)32)31-13-8-4-2-6-11(13)17-19-18(24(33)27-25(19)34)16-10-5-1-3-7-12(10)30(14)21(16)22(17)31/h1-8,14-15,20,23,32H,9H2,(H,27,33,34)/t14?,15?,20?,23-/m1/s1
InChIKeyXSSXJOIEVFSCAZ-BVDHZKCNSA-N
XLogP4.33
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?
The IUPAC name of (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione (CID 58901521) is (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione.
What is the SMILES notation for (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?
The canonical SMILES for (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione is [N-]=[N+]=NC1C2CC([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?
The InChIKey is XSSXJOIEVFSCAZ-BVDHZKCNSA-N. The full InChI is InChI=1S/C25H16N6O3/c26-29-28-20-14-9-15(23(20)32)31-13-8-4-2-6-11(13)17-19-18(24(33)27-25(19)34)16-10-5-1-3-7-12(10)30(14)21(16)22(17)31/h1-8,14-15,20,23,32H,9H2,(H,27,33,34)/t14?,15?,20?,23-/m1/s1.
What are the key properties of (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?
(17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione has a molecular weight of 448.44 g/mol, XLogP of 4.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione is sourced from PubChem (CID 58901521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).