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

C16H25NO3 — CID 12989874

IUPAC(1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
SMILESC[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N+]4([O-])CCC[C@]2(O)[C@]34C1
InChIInChI=1S/C16H25NO3/c1-11-8-12-9-14(18)13-4-2-6-17(20)7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16-,17?/m1/s1
InChIKeyAPTCUMFGOJPFRU-XUXGFYSXSA-N
MW279.38 g/mol
LogP1.99
Rot. Bonds

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

(1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one (PubChem CID 12989874) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one.

Molecular Properties

Compound Name(1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
PubChem CID12989874
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
SMILESC[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N+]4([O-])CCC[C@]2(O)[C@]34C1
InChIInChI=1S/C16H25NO3/c1-11-8-12-9-14(18)13-4-2-6-17(20)7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16-,17?/m1/s1
InChIKeyAPTCUMFGOJPFRU-XUXGFYSXSA-N
XLogP1.99
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one?
The IUPAC name of (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one (CID 12989874) is (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one.
What is the SMILES notation for (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one?
The canonical SMILES for (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one is C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N+]4([O-])CCC[C@]2(O)[C@]34C1.
What is the InChIKey of (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one?
The InChIKey is APTCUMFGOJPFRU-XUXGFYSXSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-8-12-9-14(18)13-4-2-6-17(20)7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16-,17?/m1/s1.
What are the key properties of (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one?
(1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one has a molecular weight of 279.38 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one is sourced from PubChem (CID 12989874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).