(1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one

C16H25NO4 — CID 177478829

IUPAC(1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
SMILESC[C@H]1C[C@@]23[C@@H]4CCC[N+]2([O-])CCC[C@]3(O)[C@H](CC4=O)[C@@H]1O
InChIInChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3/t10-,11+,12+,14+,15-,16-,17?/m0/s1
InChIKeyIGVAYTKOVZGEKF-RJKRUPAQSA-N
MW295.38 g/mol
LogP0.96
Rot. Bonds

About (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one

(1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one (PubChem CID 177478829) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one.

Molecular Properties

Compound Name(1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
PubChem CID177478829
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
SMILESC[C@H]1C[C@@]23[C@@H]4CCC[N+]2([O-])CCC[C@]3(O)[C@H](CC4=O)[C@@H]1O
InChIInChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3/t10-,11+,12+,14+,15-,16-,17?/m0/s1
InChIKeyIGVAYTKOVZGEKF-RJKRUPAQSA-N
XLogP0.96
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one?
The IUPAC name of (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one (CID 177478829) is (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one.
What is the SMILES notation for (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one?
The canonical SMILES for (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one is C[C@H]1C[C@@]23[C@@H]4CCC[N+]2([O-])CCC[C@]3(O)[C@H](CC4=O)[C@@H]1O.
What is the InChIKey of (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one?
The InChIKey is IGVAYTKOVZGEKF-RJKRUPAQSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3/t10-,11+,12+,14+,15-,16-,17?/m0/s1.
What are the key properties of (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one?
(1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one has a molecular weight of 295.38 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one is sourced from PubChem (CID 177478829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).