(8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione

C23H28N4O6 — CID 134942741

IUPAC(8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione
SMILESCN[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(C)c2O
InChIInChI=1S/C23H28N4O6/c1-12-8-16-11-19(21(12)28)33-18-7-6-15(10-17(18)27(31)32)9-13(2)26(5)23(30)14(3)25-22(29)20(16)24-4/h6-8,10-11,13-14,20,24,28H,9H2,1-5H3,(H,25,29)/t13-,14-,20-/m1/s1
InChIKeyOJHJDTXULCDCHL-ARGWCVDVSA-N
MW456.50 g/mol
LogP2.57
Rot. Bonds2

About (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione

(8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione (PubChem CID 134942741) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione.

Molecular Properties

Compound Name(8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione
PubChem CID134942741
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name(8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione
SMILESCN[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(C)c2O
InChIInChI=1S/C23H28N4O6/c1-12-8-16-11-19(21(12)28)33-18-7-6-15(10-17(18)27(31)32)9-13(2)26(5)23(30)14(3)25-22(29)20(16)24-4/h6-8,10-11,13-14,20,24,28H,9H2,1-5H3,(H,25,29)/t13-,14-,20-/m1/s1
InChIKeyOJHJDTXULCDCHL-ARGWCVDVSA-N
XLogP2.57
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione?
The IUPAC name of (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione (CID 134942741) is (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione.
What is the SMILES notation for (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione?
The canonical SMILES for (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione is CN[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(C)c2O.
What is the InChIKey of (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione?
The InChIKey is OJHJDTXULCDCHL-ARGWCVDVSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-12-8-16-11-19(21(12)28)33-18-7-6-15(10-17(18)27(31)32)9-13(2)26(5)23(30)14(3)25-22(29)20(16)24-4/h6-8,10-11,13-14,20,24,28H,9H2,1-5H3,(H,25,29)/t13-,14-,20-/m1/s1.
What are the key properties of (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione?
(8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione has a molecular weight of 456.50 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11R,14R)-4-hydroxy-5,11,13,14-tetramethyl-8-(methylamino)-18-nitro-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-9,12-dione is sourced from PubChem (CID 134942741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).