(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one

C18H22NO4+ — CID 163622745

IUPAC(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC(=O)[N+](C)(C)C2
InChIInChI=1S/C18H22NO4/c1-19(2)10-11-4-5-13(22-3)17-16(11)18(9-15(19)21)7-6-12(20)8-14(18)23-17/h4-7,12,14,20H,8-10H2,1-3H3/q+1/t12-,14-,18-/m0/s1
InChIKeyCNZMBPAOYDOEMR-YEWDVWPNSA-N
MW316.38 g/mol
LogP1.52
Rot. Bonds1

About (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one

(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one (PubChem CID 163622745) has the molecular formula C18H22NO4+ and a molecular weight of 316.38 g/mol. Its IUPAC name is (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one.

Molecular Properties

Compound Name(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one
PubChem CID163622745
Molecular FormulaC18H22NO4+
Molecular Weight316.38 g/mol
Exact Mass316.15
IUPAC Name(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC(=O)[N+](C)(C)C2
InChIInChI=1S/C18H22NO4/c1-19(2)10-11-4-5-13(22-3)17-16(11)18(9-15(19)21)7-6-12(20)8-14(18)23-17/h4-7,12,14,20H,8-10H2,1-3H3/q+1/t12-,14-,18-/m0/s1
InChIKeyCNZMBPAOYDOEMR-YEWDVWPNSA-N
XLogP1.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one with MolForge

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Related Compounds

(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 163355605
(1S,12S,14R)-9-methoxy-4-methyl-4-(tritritiomethyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 11339520
(12R)-4-(cyclopropylmethyl)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 90899470
(1S,12S,14R)-9-methoxy-4,4-dioxo-11-oxa-4lambda6-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 11088560
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
(12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173120338
(12R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210877
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(4R,14R)-4-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783277
1-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]ethanone
CID 71209954
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one?
The IUPAC name of (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one (CID 163622745) is (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one.
What is the SMILES notation for (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one?
The canonical SMILES for (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC(=O)[N+](C)(C)C2.
What is the InChIKey of (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one?
The InChIKey is CNZMBPAOYDOEMR-YEWDVWPNSA-N. The full InChI is InChI=1S/C18H22NO4/c1-19(2)10-11-4-5-13(22-3)17-16(11)18(9-15(19)21)7-6-12(20)8-14(18)23-17/h4-7,12,14,20H,8-10H2,1-3H3/q+1/t12-,14-,18-/m0/s1.
What are the key properties of (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one?
(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one has a molecular weight of 316.38 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-3-one is sourced from PubChem (CID 163622745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).