[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

C49H52N4O13 — CID 136948557

About [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 136948557) has the molecular formula C49H52N4O13 and a molecular weight of 904.97 g/mol. Its IUPAC name is [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 136948557
• Molecular Formula: C49H52N4O13
• Molecular Weight: 904.97 g/mol
• Exact Mass: 904.35
• IUPAC Name: [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)O[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)CC2)cc1
• InChI: InChI=1S/C49H52N4O13/c1-7-50-47(56)43-41(45(66-51-43)32-18-29(25(2)3)34(54)21-35(32)55)27-10-8-26(9-11-27)22-52-12-14-53(15-13-52)49(58)65-44-31-20-37-36(63-24-64-37)19-30(31)40(42-33(44)23-62-48(42)57)28-16-38(59-4)46(61-6)39(17-28)60-5/h8-11,16-21,25,33,40,42,44,54-55H,7,12-15,22-24H2,1-6H3,(H,50,56)/t33-,40+,42-,44+/m0/s1
• InChIKey: YJKQDOQLKOSZQH-BTYXDFKXSA-N
• XLogP: 6.98
• TPSA: 200.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.97
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (CID 136948557) is [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)O[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)CC2)cc1.

What is the InChIKey of [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is YJKQDOQLKOSZQH-BTYXDFKXSA-N. The full InChI is InChI=1S/C49H52N4O13/c1-7-50-47(56)43-41(45(66-51-43)32-18-29(25(2)3)34(54)21-35(32)55)27-10-8-26(9-11-27)22-52-12-14-53(15-13-52)49(58)65-44-31-20-37-36(63-24-64-37)19-30(31)40(42-33(44)23-62-48(42)57)28-16-38(59-4)46(61-6)39(17-28)60-5/h8-11,16-21,25,33,40,42,44,54-55H,7,12-15,22-24H2,1-6H3,(H,50,56)/t33-,40+,42-,44+/m0/s1.

What are the key properties of [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?

[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 904.97 g/mol, XLogP of 6.98, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 136948557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).