(1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol

C19H27NO8 — CID 146683126

IUPAC(1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol
SMILESCOc1ccc([C@H]2OC[C@@]3(OC)O[C@@H](O[C@H]4[C@@H]2N(C)C[C@@H]4O)[C@H](O)[C@@H]3O)cc1
InChIInChI=1S/C19H27NO8/c1-20-8-12(21)16-13(20)15(10-4-6-11(24-2)7-5-10)26-9-19(25-3)17(23)14(22)18(27-16)28-19/h4-7,12-18,21-23H,8-9H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+/m0/s1
InChIKeyFDEPWMBMISZARC-DWLZBLENSA-N
MW397.42 g/mol
LogP-0.75
Rot. Bonds3

About (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol

(1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol (PubChem CID 146683126) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol.

Molecular Properties

Compound Name(1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol
PubChem CID146683126
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name(1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol
SMILESCOc1ccc([C@H]2OC[C@@]3(OC)O[C@@H](O[C@H]4[C@@H]2N(C)C[C@@H]4O)[C@H](O)[C@@H]3O)cc1
InChIInChI=1S/C19H27NO8/c1-20-8-12(21)16-13(20)15(10-4-6-11(24-2)7-5-10)26-9-19(25-3)17(23)14(22)18(27-16)28-19/h4-7,12-18,21-23H,8-9H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+/m0/s1
InChIKeyFDEPWMBMISZARC-DWLZBLENSA-N
XLogP-0.75
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol?
The IUPAC name of (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol (CID 146683126) is (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol.
What is the SMILES notation for (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol?
The canonical SMILES for (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol is COc1ccc([C@H]2OC[C@@]3(OC)O[C@@H](O[C@H]4[C@@H]2N(C)C[C@@H]4O)[C@H](O)[C@@H]3O)cc1.
What is the InChIKey of (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol?
The InChIKey is FDEPWMBMISZARC-DWLZBLENSA-N. The full InChI is InChI=1S/C19H27NO8/c1-20-8-12(21)16-13(20)15(10-4-6-11(24-2)7-5-10)26-9-19(25-3)17(23)14(22)18(27-16)28-19/h4-7,12-18,21-23H,8-9H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+/m0/s1.
What are the key properties of (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol?
(1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol has a molecular weight of 397.42 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol is sourced from PubChem (CID 146683126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).