(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

C20H28NO+ — CID 50917086

IUPAC(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
SMILESC=CC[N@@+]1(C)CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H27NO/c1-3-11-21(2)12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20/h3,7-8,14,17,19H,1,4-6,9-13H2,2H3/p+1/t17-,19-,20-,21-/m0/s1
InChIKeyZGVNXEGEOHMRML-VMXMFDLUSA-O
MW298.45 g/mol
LogP3.78
Rot. Bonds2

About (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

(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 (PubChem CID 50917086) has the molecular formula C20H28NO+ and a molecular weight of 298.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50917086
Molecular FormulaC20H28NO+
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Name(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
SMILESC=CC[N@@+]1(C)CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H27NO/c1-3-11-21(2)12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20/h3,7-8,14,17,19H,1,4-6,9-13H2,2H3/p+1/t17-,19-,20-,21-/m0/s1
InChIKeyZGVNXEGEOHMRML-VMXMFDLUSA-O
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

(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
(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
(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
[(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
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 160664836
(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88878035
(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)-17-[(2R)-but-3-en-2-yl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 140626114
17-but-3-en-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 123783024
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[N@@+]1(C)CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13.
What is the InChIKey of (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?
The InChIKey is ZGVNXEGEOHMRML-VMXMFDLUSA-O. The full InChI is InChI=1S/C20H27NO/c1-3-11-21(2)12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20/h3,7-8,14,17,19H,1,4-6,9-13H2,2H3/p+1/t17-,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 298.45 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50917086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).