3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C21H29NO6 — CID 123854280

IUPAC3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CCC2N(C)CCC(CC1=O)c1c(ccc(OC)c1O)C2(OC)OC
InChIInChI=1S/C21H29NO6/c1-22-11-10-13-12-15(23)16(25-2)8-9-18(22)21(27-4,28-5)14-6-7-17(26-3)20(24)19(13)14/h6-8,13,18,24H,9-12H2,1-5H3
InChIKeyWYFSAUWCDWEAHU-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.53
Rot. Bonds4

About 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 123854280) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID123854280
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CCC2N(C)CCC(CC1=O)c1c(ccc(OC)c1O)C2(OC)OC
InChIInChI=1S/C21H29NO6/c1-22-11-10-13-12-15(23)16(25-2)8-9-18(22)21(27-4,28-5)14-6-7-17(26-3)20(24)19(13)14/h6-8,13,18,24H,9-12H2,1-5H3
InChIKeyWYFSAUWCDWEAHU-UHFFFAOYSA-N
XLogP2.53
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 123854280) is 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CCC2N(C)CCC(CC1=O)c1c(ccc(OC)c1O)C2(OC)OC.
What is the InChIKey of 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is WYFSAUWCDWEAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-22-11-10-13-12-15(23)16(25-2)8-9-18(22)21(27-4,28-5)14-6-7-17(26-3)20(24)19(13)14/h6-8,13,18,24H,9-12H2,1-5H3.
What are the key properties of 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 391.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 123854280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).