13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol

About 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol

13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol (PubChem CID 90998086) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol.

Molecular Properties

Compound Name	13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
PubChem CID	90998086
Molecular Formula	C21H32N2O3
Molecular Weight	360.50 g/mol
Exact Mass	360.24
IUPAC Name	13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
SMILES	CCC1(ON)CC23CCN(C)C(Cc4ccc(OC)c(O)c42)C3CC1C
InChI	InChI=1S/C21H32N2O3/c1-5-21(26-22)12-20-8-9-23(3)16(15(20)10-13(21)2)11-14-6-7-17(25-4)19(24)18(14)20/h6-7,13,15-16,24H,5,8-12,22H2,1-4H3
InChIKey	AFWNSRAXBSKPNU-UHFFFAOYSA-N
XLogP	2.98
TPSA	67.95 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?

The IUPAC name of 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol (CID 90998086) is 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol.

What is the SMILES notation for 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?

The canonical SMILES for 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol is CCC1(ON)CC23CCN(C)C(Cc4ccc(OC)c(O)c42)C3CC1C.

What is the InChIKey of 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?

The InChIKey is AFWNSRAXBSKPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-21(26-22)12-20-8-9-23(3)16(15(20)10-13(21)2)11-14-6-7-17(25-4)19(24)18(14)20/h6-7,13,15-16,24H,5,8-12,22H2,1-4H3.

What are the key properties of 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?

13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol has a molecular weight of 360.50 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol is sourced from PubChem (CID 90998086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).