(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C21H28NO3+ — CID 58783313

IUPAC(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESC=CC[N+]1(C)CCC23C=C[C@@H](O)CC2Oc2c(OC)cc(C)c(c23)C1
InChIInChI=1S/C21H28NO3/c1-5-9-22(3)10-8-21-7-6-15(23)12-18(21)25-20-17(24-4)11-14(2)16(13-22)19(20)21/h5-7,11,15,18,23H,1,8-10,12-13H2,2-4H3/q+1/t15-,18?,21?,22?/m1/s1
InChIKeyJORNYAXFZCQOJV-XMVWEPJVSA-N
MW342.46 g/mol
LogP2.86
Rot. Bonds3

About (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 58783313) has the molecular formula C21H28NO3+ and a molecular weight of 342.46 g/mol. Its IUPAC name is (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID58783313
Molecular FormulaC21H28NO3+
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESC=CC[N+]1(C)CCC23C=C[C@@H](O)CC2Oc2c(OC)cc(C)c(c23)C1
InChIInChI=1S/C21H28NO3/c1-5-9-22(3)10-8-21-7-6-15(23)12-18(21)25-20-17(24-4)11-14(2)16(13-22)19(20)21/h5-7,11,15,18,23H,1,8-10,12-13H2,2-4H3/q+1/t15-,18?,21?,22?/m1/s1
InChIKeyJORNYAXFZCQOJV-XMVWEPJVSA-N
XLogP2.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 58783313) is (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is C=CC[N+]1(C)CCC23C=C[C@@H](O)CC2Oc2c(OC)cc(C)c(c23)C1.
What is the InChIKey of (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is JORNYAXFZCQOJV-XMVWEPJVSA-N. The full InChI is InChI=1S/C21H28NO3/c1-5-9-22(3)10-8-21-7-6-15(23)12-18(21)25-20-17(24-4)11-14(2)16(13-22)19(20)21/h5-7,11,15,18,23H,1,8-10,12-13H2,2-4H3/q+1/t15-,18?,21?,22?/m1/s1.
What are the key properties of (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 342.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 58783313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).