(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

C18H21NO4 — CID 141351270

IUPAC(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
SMILESCC(=O)c1cc(O)c2c(c1)[C@]13CC[NH+]([O-])[C@H](C2)[C@@H]1CCCC3=O
InChIInChI=1S/C18H21NO4/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/h7-8,13,15,19,21H,2-6,9H2,1H3/t13-,15+,18-/m0/s1
InChIKeyUENZDZGKGSRYOO-JOQOYGCGSA-N
MW315.37 g/mol
LogP0.91
Rot. Bonds1

About (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

(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 (PubChem CID 141351270) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141351270
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(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
SMILESCC(=O)c1cc(O)c2c(c1)[C@]13CC[NH+]([O-])[C@H](C2)[C@@H]1CCCC3=O
InChIInChI=1S/C18H21NO4/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/h7-8,13,15,19,21H,2-6,9H2,1H3/t13-,15+,18-/m0/s1
InChIKeyUENZDZGKGSRYOO-JOQOYGCGSA-N
XLogP0.91
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
CID 141458363
(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
(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 86278691
1-(4-cyclohexyl-3-hydroxyphenyl)ethanone
CID 53423517
ethyl 4-[(4'aS,8'S,8'aS)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,7'-2,3,5,6,8,8a-hexahydro-1H-naphthalene]-4'a-yl]benzoate
CID 118291218
1-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58246462
6-acetyl-2-methyl-2,3-dihydronaphthalene-1,4-dione
CID 142994874
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
7-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54195655
1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
CID 171007181
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1cc(O)c2c(c1)[C@]13CC[NH+]([O-])[C@H](C2)[C@@H]1CCCC3=O.
What is the InChIKey of (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?
The InChIKey is UENZDZGKGSRYOO-JOQOYGCGSA-N. The full InChI is InChI=1S/C18H21NO4/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/h7-8,13,15,19,21H,2-6,9H2,1H3/t13-,15+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.37 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141351270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).