4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide

C26H33NO4 — CID 163167973

IUPAC4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)Oc3ccc([NH+]([O-])O)cc3)CCC[C@]21C
InChIInChI=1S/C26H33NO4/c1-17(2)18-6-12-22-19(16-18)7-13-23-25(22,3)14-5-15-26(23,4)24(28)31-21-10-8-20(9-11-21)27(29)30/h6,8-12,16-17,23,27,29H,5,7,13-15H2,1-4H3/t23-,25-,26-/m1/s1
InChIKeyUEXJQLFCOTYJQM-LGPLSSKUSA-N
MW423.55 g/mol
LogP4.83
Rot. Bonds4

About 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide

4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide (PubChem CID 163167973) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
PubChem CID163167973
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)Oc3ccc([NH+]([O-])O)cc3)CCC[C@]21C
InChIInChI=1S/C26H33NO4/c1-17(2)18-6-12-22-19(16-18)7-13-23-25(22,3)14-5-15-26(23,4)24(28)31-21-10-8-20(9-11-21)27(29)30/h6,8-12,16-17,23,27,29H,5,7,13-15H2,1-4H3/t23-,25-,26-/m1/s1
InChIKeyUEXJQLFCOTYJQM-LGPLSSKUSA-N
XLogP4.83
TPSA74.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide (CID 163167973) is 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)Oc3ccc([NH+]([O-])O)cc3)CCC[C@]21C.
What is the InChIKey of 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide?
The InChIKey is UEXJQLFCOTYJQM-LGPLSSKUSA-N. The full InChI is InChI=1S/C26H33NO4/c1-17(2)18-6-12-22-19(16-18)7-13-23-25(22,3)14-5-15-26(23,4)24(28)31-21-10-8-20(9-11-21)27(29)30/h6,8-12,16-17,23,27,29H,5,7,13-15H2,1-4H3/t23-,25-,26-/m1/s1.
What are the key properties of 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide?
4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide has a molecular weight of 423.55 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163167973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).