[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate

C45H42N2O12 — CID 25242847

IUPAC[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate
SMILESCC(C)(C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OC(=O)c1ccccc1)C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C45H42N2O12/c1-45(2,43-46-31-35(54-37(48)25-15-7-3-8-16-25)33-29(52-41(31)58-43)23-50-39(56-33)27-19-11-5-12-20-27)44-47-32-36(55-38(49)26-17-9-4-10-18-26)34-30(53-42(32)59-44)24-51-40(57-34)28-21-13-6-14-22-28/h3-22,29-36,39-42H,23-24H2,1-2H3/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-,41-,42-/m1/s1
InChIKeyCQFZTRQCSIRUGB-GEPGMDKNSA-N
MW802.83 g/mol
LogP5.74
Rot. Bonds8

About [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate

[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate (PubChem CID 25242847) has the molecular formula C45H42N2O12 and a molecular weight of 802.83 g/mol. Its IUPAC name is [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate
PubChem CID25242847
Molecular FormulaC45H42N2O12
Molecular Weight802.83 g/mol
Exact Mass802.27
IUPAC Name[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate
SMILESCC(C)(C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OC(=O)c1ccccc1)C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C45H42N2O12/c1-45(2,43-46-31-35(54-37(48)25-15-7-3-8-16-25)33-29(52-41(31)58-43)23-50-39(56-33)27-19-11-5-12-20-27)44-47-32-36(55-38(49)26-17-9-4-10-18-26)34-30(53-42(32)59-44)24-51-40(57-34)28-21-13-6-14-22-28/h3-22,29-36,39-42H,23-24H2,1-2H3/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-,41-,42-/m1/s1
InChIKeyCQFZTRQCSIRUGB-GEPGMDKNSA-N
XLogP5.74
TPSA151.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.83
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate with MolForge

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Related Compounds

(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene
CID 102039091
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
[(4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 101266961
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332
[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate
CID 23241574
[(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 58679015
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
[(4aR,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 102303245
[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 88547572
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-8-phenoxycarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10885853
[(2R,4aR,6S,7R,8S,8aR)-8-[[(2R,4aR,6S,7R,8R,8aR)-8-[[(2R,4aR,6S,7R,8S,8aR)-7-benzoyloxy-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(2R,4aR,6R,7R,8S,8aR)-6,7-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 11457622

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate?
The IUPAC name of [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate (CID 25242847) is [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate.
What is the SMILES notation for [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate?
The canonical SMILES for [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate is CC(C)(C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OC(=O)c1ccccc1)C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate?
The InChIKey is CQFZTRQCSIRUGB-GEPGMDKNSA-N. The full InChI is InChI=1S/C45H42N2O12/c1-45(2,43-46-31-35(54-37(48)25-15-7-3-8-16-25)33-29(52-41(31)58-43)23-50-39(56-33)27-19-11-5-12-20-27)44-47-32-36(55-38(49)26-17-9-4-10-18-26)34-30(53-42(32)59-44)24-51-40(57-34)28-21-13-6-14-22-28/h3-22,29-36,39-42H,23-24H2,1-2H3/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-,41-,42-/m1/s1.
What are the key properties of [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate?
[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate has a molecular weight of 802.83 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate is sourced from PubChem (CID 25242847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).