(1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol

C21H29NO5 — CID 139050629

IUPAC(1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol
SMILESCOc1ccc2c(c1OC)[C@@]13CCN(C)[C@@H](C[C@H]1C=C2)C(OC)(OC)[C@H]3O
InChIInChI=1S/C21H29NO5/c1-22-11-10-20-14(12-16(22)21(26-4,27-5)19(20)23)8-6-13-7-9-15(24-2)18(25-3)17(13)20/h6-9,14,16,19,23H,10-12H2,1-5H3/t14-,16+,19+,20-/m1/s1
InChIKeyZAIQAQLOESZNGN-MWHZBGGUSA-N
MW375.47 g/mol
LogP2.04
Rot. Bonds4

About (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol

(1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol (PubChem CID 139050629) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol.

Molecular Properties

Compound Name(1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol
PubChem CID139050629
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol
SMILESCOc1ccc2c(c1OC)[C@@]13CCN(C)[C@@H](C[C@H]1C=C2)C(OC)(OC)[C@H]3O
InChIInChI=1S/C21H29NO5/c1-22-11-10-20-14(12-16(22)21(26-4,27-5)19(20)23)8-6-13-7-9-15(24-2)18(25-3)17(13)20/h6-9,14,16,19,23H,10-12H2,1-5H3/t14-,16+,19+,20-/m1/s1
InChIKeyZAIQAQLOESZNGN-MWHZBGGUSA-N
XLogP2.04
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol with MolForge

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Related Compounds

7,8-dimethoxy-1,2-dihydronaphthalen-2-ol
CID 174744187
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435
(10R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 70950652
(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one
CID 98474867
3-hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5,8,10-pentaen-12-one
CID 74941880
3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562815
(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562778
(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083
(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol
CID 176592109
(1R,5R,13R,14S)-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-ol
CID 135143805
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(3aR,6R,7aS)-3a-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591966

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol?
The IUPAC name of (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol (CID 139050629) is (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol.
What is the SMILES notation for (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol?
The canonical SMILES for (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol is COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@H](C[C@H]1C=C2)C(OC)(OC)[C@H]3O.
What is the InChIKey of (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol?
The InChIKey is ZAIQAQLOESZNGN-MWHZBGGUSA-N. The full InChI is InChI=1S/C21H29NO5/c1-22-11-10-20-14(12-16(22)21(26-4,27-5)19(20)23)8-6-13-7-9-15(24-2)18(25-3)17(13)20/h6-9,14,16,19,23H,10-12H2,1-5H3/t14-,16+,19+,20-/m1/s1.
What are the key properties of (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol?
(1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol has a molecular weight of 375.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S,16S)-3,4,17,17-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,8-tetraen-16-ol is sourced from PubChem (CID 139050629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).