5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

C54H71NO14 — CID 121298010

About 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 121298010) has the molecular formula C54H71NO14 and a molecular weight of 958.15 g/mol. Its IUPAC name is 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
• PubChem CID: 121298010
• Molecular Formula: C54H71NO14
• Molecular Weight: 958.15 g/mol
• Exact Mass: 957.49
• IUPAC Name: 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
• SMILES: C=CC1OC2[C@@H](C)C3=C(C)[C@@H](OC(=O)[C@@H]4OC(c5ccc(C)cc5OC)N(C(=O)OC(C)(C)C)[C@H]4CC(C)C)C[C@@]3(C(C)(C)O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O1)[C@@]23C
• InChI: InChI=1S/C54H71NO14/c1-15-40-64-38-25-39-54(27-62-39,68-32(7)56)43-45(67-47(57)33-19-17-16-18-20-33)53(51(11,12)60)26-37(30(5)41(53)31(6)44(65-40)52(38,43)13)63-48(58)42-35(23-28(2)3)55(49(59)69-50(8,9)10)46(66-42)34-22-21-29(4)24-36(34)61-14/h15-22,24,28,31,35,37-40,42-46,60H,1,23,25-27H2,2-14H3/t31-,35-,37-,38-,39+,40?,42+,43-,44?,45-,46?,52+,53-,54-/m0/s1
• InChIKey: WEWXGRPOCOPUGZ-OHQQESJKSA-N
• XLogP: 8.34
• TPSA: 174.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.15
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?

The IUPAC name of 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 121298010) is 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is C=CC1OC2[C@@H](C)C3=C(C)[C@@H](OC(=O)[C@@H]4OC(c5ccc(C)cc5OC)N(C(=O)OC(C)(C)C)[C@H]4CC(C)C)C[C@@]3(C(C)(C)O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O1)[C@@]23C.

What is the InChIKey of 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?

The InChIKey is WEWXGRPOCOPUGZ-OHQQESJKSA-N. The full InChI is InChI=1S/C54H71NO14/c1-15-40-64-38-25-39-54(27-62-39,68-32(7)56)43-45(67-47(57)33-19-17-16-18-20-33)53(51(11,12)60)26-37(30(5)41(53)31(6)44(65-40)52(38,43)13)63-48(58)42-35(23-28(2)3)55(49(59)69-50(8,9)10)46(66-42)34-22-21-29(4)24-36(34)61-14/h15-22,24,28,31,35,37-40,42-46,60H,1,23,25-27H2,2-14H3/t31-,35-,37-,38-,39+,40?,42+,43-,44?,45-,46?,52+,53-,54-/m0/s1.

What are the key properties of 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?

5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 958.15 g/mol, XLogP of 8.34, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(1R,2S,5R,7S,12S,15S,17S,18S,19S)-2-acetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 121298010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).