(1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one

C17H26NO+ — CID 21457690

IUPAC(1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one
SMILESC[C@@H]1C[C@@H]2CC(=O)[C@H]3CCC[N+]4(C)CCC=C2[C@]34C1
InChIInChI=1S/C17H26NO/c1-12-9-13-10-16(19)15-6-4-8-18(2)7-3-5-14(13)17(15,18)11-12/h5,12-13,15H,3-4,6-11H2,1-2H3/q+1/t12-,13-,15-,17-,18?/m1/s1
InChIKeyXPJGEDBHPDSWRZ-WHFJOULGSA-N
MW260.40 g/mol
LogP2.93
Rot. Bonds

About (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one

(1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one (PubChem CID 21457690) has the molecular formula C17H26NO+ and a molecular weight of 260.40 g/mol. Its IUPAC name is (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one.

Molecular Properties

Compound Name(1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one
PubChem CID21457690
Molecular FormulaC17H26NO+
Molecular Weight260.40 g/mol
Exact Mass260.20
IUPAC Name(1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one
SMILESC[C@@H]1C[C@@H]2CC(=O)[C@H]3CCC[N+]4(C)CCC=C2[C@]34C1
InChIInChI=1S/C17H26NO/c1-12-9-13-10-16(19)15-6-4-8-18(2)7-3-5-14(13)17(15,18)11-12/h5,12-13,15H,3-4,6-11H2,1-2H3/q+1/t12-,13-,15-,17-,18?/m1/s1
InChIKeyXPJGEDBHPDSWRZ-WHFJOULGSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 12989874
(1R,2R,10S,13S,15R)-15-methyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-5-en-11-one
CID 11065883
(1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one
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20-hydroxy-3,18-dimethylcycloicos-10-en-1-one
CID 67314307
17-hydroxy-15-methyl-6-azatetracyclo[8.7.0.01,13.06,17]heptadecan-11-one
CID 163056711
(1R,2R,3S,10S,13R,15R)-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 21457278
(3aR,4aS)-8b-methyl-1,3,3a,4,4a,5,6,7-octahydroindeno[1,2-b]pyrrol-2-one
CID 163983159
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23644982
2-methyl-2,3,3a,4,5,6-hexahydro-1H-indene
CID 145030144
(1R,2R,10S,13S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 6710668
(1R,2R,10S,13S,15S)-15-methyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 11880716
(15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 171345971

Frequently Asked Questions

What is the IUPAC name of (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one?
The IUPAC name of (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one (CID 21457690) is (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one.
What is the SMILES notation for (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one?
The canonical SMILES for (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one is C[C@@H]1C[C@@H]2CC(=O)[C@H]3CCC[N+]4(C)CCC=C2[C@]34C1.
What is the InChIKey of (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one?
The InChIKey is XPJGEDBHPDSWRZ-WHFJOULGSA-N. The full InChI is InChI=1S/C17H26NO/c1-12-9-13-10-16(19)15-6-4-8-18(2)7-3-5-14(13)17(15,18)11-12/h5,12-13,15H,3-4,6-11H2,1-2H3/q+1/t12-,13-,15-,17-,18?/m1/s1.
What are the key properties of (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one?
(1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one has a molecular weight of 260.40 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,13R,15R)-6,15-dimethyl-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one is sourced from PubChem (CID 21457690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).