(1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C17H23NO2 — CID 98566280

IUPAC(1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESC[N+]1([O-])CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C17H23NO2/c1-18(20)9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16-,17+,18?/m0/s1
InChIKeyNOWSSEWFWRADOM-QTXGHNMQSA-N
MW273.38 g/mol
LogP3.09
Rot. Bonds

About (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 98566280) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID98566280
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESC[N+]1([O-])CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C17H23NO2/c1-18(20)9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16-,17+,18?/m0/s1
InChIKeyNOWSSEWFWRADOM-QTXGHNMQSA-N
XLogP3.09
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R,10R)-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 59745526
(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88878035
(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 67680118
acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88616719
(1S,9S,10R,17R)-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 50917086
[(1R,9R)-4-hydroxy-16-methyl-16-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-16-yl]methyl dihydrogen phosphate
CID 59867598
(1R,9R,10S)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6556524
(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,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 129253369

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 98566280) is (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is C[N+]1([O-])CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is NOWSSEWFWRADOM-QTXGHNMQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-18(20)9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16-,17+,18?/m0/s1.
What are the key properties of (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 273.38 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 98566280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).