trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate

C23H18N4O13 — CID 102313133

IUPACtrimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate
SMILESCOC(=O)N1C(=O)[C@H]2ON3N4O[C@@H]5C(=O)N(c6ccccc6)C(=O)C5[C@]4(C(=O)OC)C(=O)[C@@]3(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C23H18N4O13/c1-36-19(33)22-10-12(16(30)24(14(10)28)9-7-5-4-6-8-9)39-26(22)27-23(18(22)32,20(34)37-2)11-13(40-27)17(31)25(15(11)29)21(35)38-3/h4-8,10-13H,1-3H3/t10?,11-,12+,13+,22-,23-/m1/s1
InChIKeyDUFIISNJEDGPFL-GTBKRDOKSA-N
MW558.41 g/mol
LogP-2.52
Rot. Bonds3

About trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate

trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate (PubChem CID 102313133) has the molecular formula C23H18N4O13 and a molecular weight of 558.41 g/mol. Its IUPAC name is trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate
PubChem CID102313133
Molecular FormulaC23H18N4O13
Molecular Weight558.41 g/mol
Exact Mass558.09
IUPAC Nametrimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate
SMILESCOC(=O)N1C(=O)[C@H]2ON3N4O[C@@H]5C(=O)N(c6ccccc6)C(=O)C5[C@]4(C(=O)OC)C(=O)[C@@]3(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C23H18N4O13/c1-36-19(33)22-10-12(16(30)24(14(10)28)9-7-5-4-6-8-9)39-26(22)27-23(18(22)32,20(34)37-2)11-13(40-27)17(31)25(15(11)29)21(35)38-3/h4-8,10-13H,1-3H3/t10?,11-,12+,13+,22-,23-/m1/s1
InChIKeyDUFIISNJEDGPFL-GTBKRDOKSA-N
XLogP-2.52
TPSA195.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.41
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate with MolForge

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Related Compounds

methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone
CID 101479894
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
CID 134924767
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402173
methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 10336483
methyl (1R,3S,3aR,6aS)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401926
methyl (1R,3S,3aR,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401989
methyl (1R,3S,3aS,6aS)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7221359
methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
CID 98156437
methyl (1R,3S,3aS,6aS)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402097
methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401897

Frequently Asked Questions

What is the IUPAC name of trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate?
The IUPAC name of trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate (CID 102313133) is trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate.
What is the SMILES notation for trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate?
The canonical SMILES for trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate is COC(=O)N1C(=O)[C@H]2ON3N4O[C@@H]5C(=O)N(c6ccccc6)C(=O)C5[C@]4(C(=O)OC)C(=O)[C@@]3(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate?
The InChIKey is DUFIISNJEDGPFL-GTBKRDOKSA-N. The full InChI is InChI=1S/C23H18N4O13/c1-36-19(33)22-10-12(16(30)24(14(10)28)9-7-5-4-6-8-9)39-26(22)27-23(18(22)32,20(34)37-2)11-13(40-27)17(31)25(15(11)29)21(35)38-3/h4-8,10-13H,1-3H3/t10?,11-,12+,13+,22-,23-/m1/s1.
What are the key properties of trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate?
trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate has a molecular weight of 558.41 g/mol, XLogP of -2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (4S,8R,9R,11R,16S)-5,7,10,13,15-pentaoxo-14-phenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-6,9,11-tricarboxylate is sourced from PubChem (CID 102313133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).