4-hydroxy-5-methoxy-12,24-dinitro-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

C26H17N5O9 — CID 10143709

IUPAC4-hydroxy-5-methoxy-12,24-dinitro-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
SMILESCOC1CC2C(OC1O)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C26H17N5O9/c1-39-16-8-15-25(40-26(16)34)29-14-5-3-10(31(37)38)7-12(14)18-20-19(23(32)27-24(20)33)17-11-6-9(30(35)36)2-4-13(11)28(15)21(17)22(18)29/h2-7,15-16,25-26,34H,8H2,1H3,(H,27,32,33)
InChIKeyFICFAESLEIZOEC-UHFFFAOYSA-N
MW543.45 g/mol
LogP3.41
Rot. Bonds3

About 4-hydroxy-5-methoxy-12,24-dinitro-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

4-hydroxy-5-methoxy-12,24-dinitro-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 10143709) has the molecular formula C26H17N5O9 and a molecular weight of 543.45 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-12,24-dinitro-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 Name4-hydroxy-5-methoxy-12,24-dinitro-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 CID10143709
Molecular FormulaC26H17N5O9
Molecular Weight543.45 g/mol
Exact Mass543.10
IUPAC Name4-hydroxy-5-methoxy-12,24-dinitro-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
SMILESCOC1CC2C(OC1O)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C26H17N5O9/c1-39-16-8-15-25(40-26(16)34)29-14-5-3-10(31(37)38)7-12(14)18-20-19(23(32)27-24(20)33)17-11-6-9(30(35)36)2-4-13(11)28(15)21(17)22(18)29/h2-7,15-16,25-26,34H,8H2,1H3,(H,27,32,33)
InChIKeyFICFAESLEIZOEC-UHFFFAOYSA-N
XLogP3.41
TPSA181.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-12,24-dinitro-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 4-hydroxy-5-methoxy-12,24-dinitro-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 10143709) is 4-hydroxy-5-methoxy-12,24-dinitro-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 4-hydroxy-5-methoxy-12,24-dinitro-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 4-hydroxy-5-methoxy-12,24-dinitro-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 COC1CC2C(OC1O)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of 4-hydroxy-5-methoxy-12,24-dinitro-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 FICFAESLEIZOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O9/c1-39-16-8-15-25(40-26(16)34)29-14-5-3-10(31(37)38)7-12(14)18-20-19(23(32)27-24(20)33)17-11-6-9(30(35)36)2-4-13(11)28(15)21(17)22(18)29/h2-7,15-16,25-26,34H,8H2,1H3,(H,27,32,33).
What are the key properties of 4-hydroxy-5-methoxy-12,24-dinitro-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?
4-hydroxy-5-methoxy-12,24-dinitro-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 543.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-12,24-dinitro-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 10143709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).