(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C23H33NO5 — CID 134490341

IUPAC(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOCCOCCOCCN1CCC23CC(=O)CC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C23H33NO5/c1-27-10-11-29-13-12-28-9-8-24-7-6-23-16-19(26)4-5-20(23)22(24)14-17-2-3-18(25)15-21(17)23/h2-3,15,20,22,25H,4-14,16H2,1H3/t20-,22+,23?/m0/s1
InChIKeyNPXLSLUYOKNJLW-PDOMDSBESA-N
MW403.52 g/mol
LogP2.31
Rot. Bonds9

About (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 134490341) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID134490341
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOCCOCCOCCN1CCC23CC(=O)CC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C23H33NO5/c1-27-10-11-29-13-12-28-9-8-24-7-6-23-16-19(26)4-5-20(23)22(24)14-17-2-3-18(25)15-21(17)23/h2-3,15,20,22,25H,4-14,16H2,1H3/t20-,22+,23?/m0/s1
InChIKeyNPXLSLUYOKNJLW-PDOMDSBESA-N
XLogP2.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 134490341) is (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COCCOCCOCCN1CCC23CC(=O)CC[C@H]2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is NPXLSLUYOKNJLW-PDOMDSBESA-N. The full InChI is InChI=1S/C23H33NO5/c1-27-10-11-29-13-12-28-9-8-24-7-6-23-16-19(26)4-5-20(23)22(24)14-17-2-3-18(25)15-21(17)23/h2-3,15,20,22,25H,4-14,16H2,1H3/t20-,22+,23?/m0/s1.
What are the key properties of (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 403.52 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 134490341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).