(1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione

C23H20N2O7S — CID 98199634

IUPAC(1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)cc1OC
InChIInChI=1S/C23H20N2O7S/c1-29-12-8-7-10(9-14(12)31-3)25-21(26)16-15-11-5-4-6-13(30-2)18(11)32-23(28)17(15)20(24)33-19(16)22(25)27/h4-9,15-16,19H,24H2,1-3H3/t15-,16+,19-/m1/s1
InChIKeyZTKUTOGHUQFHBD-JTDSTZFVSA-N
MW468.49 g/mol
LogP2.19
Rot. Bonds4

About (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione

(1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 98199634) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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(1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 CID98199634
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Name(1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)cc1OC
InChIInChI=1S/C23H20N2O7S/c1-29-12-8-7-10(9-14(12)31-3)25-21(26)16-15-11-5-4-6-13(30-2)18(11)32-23(28)17(15)20(24)33-19(16)22(25)27/h4-9,15-16,19H,24H2,1-3H3/t15-,16+,19-/m1/s1
InChIKeyZTKUTOGHUQFHBD-JTDSTZFVSA-N
XLogP2.19
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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

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Related Compounds

(1S,13S,17S)-11-amino-6-methoxy-15-(3-methoxyphenyl)-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 96558818
4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide
CID 98789100
4-[(1R,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide
CID 100821828
methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate
CID 98199416
4-[(1S,13R,17R)-11-amino-6-ethoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]benzoic acid
CID 98206875
(4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 124722247
(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
methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate
CID 98201298
2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 5087775
(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 35581235
(4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide
CID 51671767
8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850156

Frequently Asked Questions

What is the IUPAC name of (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 98199634) is (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)cc1OC.
What is the InChIKey of (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 ZTKUTOGHUQFHBD-JTDSTZFVSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-29-12-8-7-10(9-14(12)31-3)25-21(26)16-15-11-5-4-6-13(30-2)18(11)32-23(28)17(15)20(24)33-19(16)22(25)27/h4-9,15-16,19H,24H2,1-3H3/t15-,16+,19-/m1/s1.
What are the key properties of (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione?
(1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 468.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-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 98199634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).