(1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol

C20H24NO5+ — CID 7055115

IUPAC(1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol
SMILESCOc1cc2c(cc1OC)[C@@H]1C[NH+](C2)Cc2c1cc(OC)c(OC)c2O
InChIInChI=1S/C20H23NO5/c1-23-16-5-11-8-21-9-14(12(11)6-17(16)24-2)13-7-18(25-3)20(26-4)19(22)15(13)10-21/h5-7,14,22H,8-10H2,1-4H3/p+1/t14-/m0/s1
InChIKeyGDBPLVSBOLIGLL-AWEZNQCLSA-O
MW358.41 g/mol
LogP1.47
Rot. Bonds4

About (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol

(1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol (PubChem CID 7055115) has the molecular formula C20H24NO5+ and a molecular weight of 358.41 g/mol. Its IUPAC name is (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol.

Molecular Properties

Compound Name(1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol
PubChem CID7055115
Molecular FormulaC20H24NO5+
Molecular Weight358.41 g/mol
Exact Mass358.16
IUPAC Name(1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol
SMILESCOc1cc2c(cc1OC)[C@@H]1C[NH+](C2)Cc2c1cc(OC)c(OC)c2O
InChIInChI=1S/C20H23NO5/c1-23-16-5-11-8-21-9-14(12(11)6-17(16)24-2)13-7-18(25-3)20(26-4)19(22)15(13)10-21/h5-7,14,22H,8-10H2,1-4H3/p+1/t14-/m0/s1
InChIKeyGDBPLVSBOLIGLL-AWEZNQCLSA-O
XLogP1.47
TPSA61.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol
CID 7055119
(1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol
CID 7055332
6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride
CID 76965643
(1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
CID 102402634
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
CID 46832246
2,3,6-trimethoxy-5-prop-1-enylphenol
CID 85344788
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
(9S,10S)-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
CID 163059787
4,5,19-trimethoxy-9,10-dimethyltetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2,4,6,13,18-hexaen-3-ol
CID 78157446
1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
CID 158722582
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646

Frequently Asked Questions

What is the IUPAC name of (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol?
The IUPAC name of (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol (CID 7055115) is (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol.
What is the SMILES notation for (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol?
The canonical SMILES for (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol is COc1cc2c(cc1OC)[C@@H]1C[NH+](C2)Cc2c1cc(OC)c(OC)c2O.
What is the InChIKey of (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol?
The InChIKey is GDBPLVSBOLIGLL-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H23NO5/c1-23-16-5-11-8-21-9-14(12(11)6-17(16)24-2)13-7-18(25-3)20(26-4)19(22)15(13)10-21/h5-7,14,22H,8-10H2,1-4H3/p+1/t14-/m0/s1.
What are the key properties of (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol?
(1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol has a molecular weight of 358.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol is sourced from PubChem (CID 7055115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).