(1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione

C22H18N2O7S — CID 96557730

IUPAC(1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione
SMILESCOc1ccc(OC)c(N2C(=O)[C@H]3[C@H](SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]43)C2=O)c1
InChIInChI=1S/C22H18N2O7S/c1-29-10-4-6-13(30-2)12(8-10)24-20(26)16-15-11-5-3-9(25)7-14(11)31-22(28)17(15)19(23)32-18(16)21(24)27/h3-8,15-16,18,25H,23H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyYVAISEJIQGBIRF-JZXOWHBKSA-N
MW454.46 g/mol
LogP1.89
Rot. Bonds3

About (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione

(1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione (PubChem CID 96557730) has the molecular formula C22H18N2O7S and a molecular weight of 454.46 g/mol. Its IUPAC name is (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione.

Molecular Properties

Compound Name(1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione
PubChem CID96557730
Molecular FormulaC22H18N2O7S
Molecular Weight454.46 g/mol
Exact Mass454.08
IUPAC Name(1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione
SMILESCOc1ccc(OC)c(N2C(=O)[C@H]3[C@H](SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]43)C2=O)c1
InChIInChI=1S/C22H18N2O7S/c1-29-10-4-6-13(30-2)12(8-10)24-20(26)16-15-11-5-3-9(25)7-14(11)31-22(28)17(15)19(23)32-18(16)21(24)27/h3-8,15-16,18,25H,23H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyYVAISEJIQGBIRF-JZXOWHBKSA-N
XLogP1.89
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione?
The IUPAC name of (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione (CID 96557730) is (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione.
What is the SMILES notation for (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione?
The canonical SMILES for (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione is COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]43)C2=O)c1.
What is the InChIKey of (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione?
The InChIKey is YVAISEJIQGBIRF-JZXOWHBKSA-N. The full InChI is InChI=1S/C22H18N2O7S/c1-29-10-4-6-13(30-2)12(8-10)24-20(26)16-15-11-5-3-9(25)7-14(11)31-22(28)17(15)19(23)32-18(16)21(24)27/h3-8,15-16,18,25H,23H2,1-2H3/t15-,16+,18-/m0/s1.
What are the key properties of (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione?
(1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione has a molecular weight of 454.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,17S)-11-amino-15-(2,5-dimethoxyphenyl)-5-hydroxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione is sourced from PubChem (CID 96557730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).