(1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one

C16H21NO3 — CID 141458363

IUPAC(1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
SMILESO=C1CCC[C@H]2[C@H]3CC4=C(C=CCC4O)[C@@]12CC[NH+]3[O-]
InChIInChI=1S/C16H21NO3/c18-14-5-1-3-11-10(14)9-13-12-4-2-6-15(19)16(11,12)7-8-17(13)20/h1,3,12-14,17-18H,2,4-9H2/t12-,13+,14?,16+/m0/s1
InChIKeyJUVHOLSNVCGDQS-RJZWRMDVSA-N
MW275.35 g/mol
LogP0.52
Rot. Bonds

About (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one

(1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one (PubChem CID 141458363) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one.

Molecular Properties

Compound Name(1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
PubChem CID141458363
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
SMILESO=C1CCC[C@H]2[C@H]3CC4=C(C=CCC4O)[C@@]12CC[NH+]3[O-]
InChIInChI=1S/C16H21NO3/c18-14-5-1-3-11-10(14)9-13-12-4-2-6-15(19)16(11,12)7-8-17(13)20/h1,3,12-14,17-18H,2,4-9H2/t12-,13+,14?,16+/m0/s1
InChIKeyJUVHOLSNVCGDQS-RJZWRMDVSA-N
XLogP0.52
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one with MolForge

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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)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
CID 141458356
(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 86278691
(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
(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131709
(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
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
(1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one
CID 53392220
(4aS,4bS,6aR,7S,10aS,10bR,12aS)-7-hydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydrochrysene-1,8-dione
CID 124761761
(6S)-11-hydroxyspiro[5.5]undecan-5-one
CID 157212438
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 45043667

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one?
The IUPAC name of (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) is (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one.
What is the SMILES notation for (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one?
The canonical SMILES for (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one is O=C1CCC[C@H]2[C@H]3CC4=C(C=CCC4O)[C@@]12CC[NH+]3[O-].
What is the InChIKey of (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one?
The InChIKey is JUVHOLSNVCGDQS-RJZWRMDVSA-N. The full InChI is InChI=1S/C16H21NO3/c18-14-5-1-3-11-10(14)9-13-12-4-2-6-15(19)16(11,12)7-8-17(13)20/h1,3,12-14,17-18H,2,4-9H2/t12-,13+,14?,16+/m0/s1.
What are the key properties of (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one?
(1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one has a molecular weight of 275.35 g/mol, XLogP of 0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-6-hydroxy-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one is sourced from PubChem (CID 141458363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).