(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one

C19H23NO4 — CID 171361244

IUPAC(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
SMILESCOC1=C[C@]23CCc4cc(O)c(OC)cc4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C19H23NO4/c1-20-7-6-18-10-15(22)17(24-3)11-19(18,20)5-4-12-8-14(21)16(23-2)9-13(12)18/h8-9,11,21H,4-7,10H2,1-3H3/t18-,19+/m0/s1
InChIKeyAGDDESLMCZYSBZ-RBUKOAKNSA-N
MW329.40 g/mol
LogP2.16
Rot. Bonds2

About (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one

(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one (PubChem CID 171361244) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one.

Molecular Properties

Compound Name(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
PubChem CID171361244
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
SMILESCOC1=C[C@]23CCc4cc(O)c(OC)cc4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C19H23NO4/c1-20-7-6-18-10-15(22)17(24-3)11-19(18,20)5-4-12-8-14(21)16(23-2)9-13(12)18/h8-9,11,21H,4-7,10H2,1-3H3/t18-,19+/m0/s1
InChIKeyAGDDESLMCZYSBZ-RBUKOAKNSA-N
XLogP2.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one with MolForge

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Related Compounds

Sinomenine
CID 5459308
Sinomenine Hydrochloride
CID 5464452
Aknadilactam
CID 15764659
7,8-Didehydro-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one
CID 442246
4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one
CID 416119
Aknadinine
CID 159966
7,8-Didehydro-4-hydroxyl-3,7-dimethoxy-17-methylmorphinan-6-one
CID 1403659
14-Episinomenine
CID 5393138
Pallidine
CID 12313923
(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 9840436
4-Hydroxy-3,7,8-trimethoxy-17-methyl-7,8-didehydrohasubanan-6-one
CID 281986
Aknadicine
CID 442156

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The IUPAC name of (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one (CID 171361244) is (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one.
What is the SMILES notation for (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The canonical SMILES for (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one is COC1=C[C@]23CCc4cc(O)c(OC)cc4[C@]2(CCN3C)CC1=O.
What is the InChIKey of (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The InChIKey is AGDDESLMCZYSBZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H23NO4/c1-20-7-6-18-10-15(22)17(24-3)11-19(18,20)5-4-12-8-14(21)16(23-2)9-13(12)18/h8-9,11,21H,4-7,10H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one has a molecular weight of 329.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one is sourced from PubChem (CID 171361244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).