(1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one

C18H20NO4- — CID 141351271

IUPAC(1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
SMILESCC(=O)c1cc(O)c2c(c1)[C@]13CCN([O-])[C@H](C2)[C@@H]1CCCC3=O
InChIInChI=1S/C18H20NO4/c1-10(20)11-7-14-12(16(21)8-11)9-15-13-3-2-4-17(22)18(13,14)5-6-19(15)23/h7-8,13,15,21H,2-6,9H2,1H3/q-1/t13-,15+,18-/m0/s1
InChIKeyWEHGPUYTESOWDM-JOQOYGCGSA-N
MW314.36 g/mol
LogP2.33
Rot. Bonds1

About (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one

(1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one (PubChem CID 141351271) has the molecular formula C18H20NO4- and a molecular weight of 314.36 g/mol. Its IUPAC name is (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one.

Molecular Properties

Compound Name(1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
PubChem CID141351271
Molecular FormulaC18H20NO4-
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name(1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
SMILESCC(=O)c1cc(O)c2c(c1)[C@]13CCN([O-])[C@H](C2)[C@@H]1CCCC3=O
InChIInChI=1S/C18H20NO4/c1-10(20)11-7-14-12(16(21)8-11)9-15-13-3-2-4-17(22)18(13,14)5-6-19(15)23/h7-8,13,15,21H,2-6,9H2,1H3/q-1/t13-,15+,18-/m0/s1
InChIKeyWEHGPUYTESOWDM-JOQOYGCGSA-N
XLogP2.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
CID 141351270
(1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate
CID 141061955
(1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
CID 141458356
N-[(4R,4aR,7S,7aR,12bS)-10,11-dihydroxy-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-dimethoxybenzamide
CID 87258849
(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54028143
1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196323
1-(1-cyclopentylindol-5-yl)ethanone
CID 115115492
1-(4-cyclohexyl-3-hydroxyphenyl)ethanone
CID 53423517
4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63606989
(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 71541559
1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone
CID 658943
1-[3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxyphenyl]ethanone
CID 63158386

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one?
The IUPAC name of (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one (CID 141351271) is (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one.
What is the SMILES notation for (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one?
The canonical SMILES for (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one is CC(=O)c1cc(O)c2c(c1)[C@]13CCN([O-])[C@H](C2)[C@@H]1CCCC3=O.
What is the InChIKey of (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one?
The InChIKey is WEHGPUYTESOWDM-JOQOYGCGSA-N. The full InChI is InChI=1S/C18H20NO4/c1-10(20)11-7-14-12(16(21)8-11)9-15-13-3-2-4-17(22)18(13,14)5-6-19(15)23/h7-8,13,15,21H,2-6,9H2,1H3/q-1/t13-,15+,18-/m0/s1.
What are the key properties of (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one?
(1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one has a molecular weight of 314.36 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one is sourced from PubChem (CID 141351271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).