(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

C22H18N2O6S — CID 96558818

IUPAC(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
SMILESCOc1cccc(N2C(=O)[C@H]3[C@H](SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]43)C2=O)c1
InChIInChI=1S/C22H18N2O6S/c1-28-11-6-3-5-10(9-11)24-20(25)15-14-12-7-4-8-13(29-2)17(12)30-22(27)16(14)19(23)31-18(15)21(24)26/h3-9,14-15,18H,23H2,1-2H3/t14-,15-,18+/m1/s1
InChIKeyUNZYQERRJYJOOV-RKVPGOIHSA-N
MW438.46 g/mol
LogP2.18
Rot. Bonds3

About (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

(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 (PubChem CID 96558818) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID96558818
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name(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
SMILESCOc1cccc(N2C(=O)[C@H]3[C@H](SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]43)C2=O)c1
InChIInChI=1S/C22H18N2O6S/c1-28-11-6-3-5-10(9-11)24-20(25)15-14-12-7-4-8-13(29-2)17(12)30-22(27)16(14)19(23)31-18(15)21(24)26/h3-9,14-15,18H,23H2,1-2H3/t14-,15-,18+/m1/s1
InChIKeyUNZYQERRJYJOOV-RKVPGOIHSA-N
XLogP2.18
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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

(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
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
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
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
(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
6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115003951
(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
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
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053360

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(N2C(=O)[C@H]3[C@H](SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]43)C2=O)c1.
What is the InChIKey of (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?
The InChIKey is UNZYQERRJYJOOV-RKVPGOIHSA-N. The full InChI is InChI=1S/C22H18N2O6S/c1-28-11-6-3-5-10(9-11)24-20(25)15-14-12-7-4-8-13(29-2)17(12)30-22(27)16(14)19(23)31-18(15)21(24)26/h3-9,14-15,18H,23H2,1-2H3/t14-,15-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.46 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 96558818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).