[(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate

C41H54O17 — CID 42615022

About [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate

[(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate (PubChem CID 42615022) has the molecular formula C41H54O17 and a molecular weight of 818.87 g/mol. Its IUPAC name is [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 42615022
• Molecular Formula: C41H54O17
• Molecular Weight: 818.87 g/mol
• Exact Mass: 818.34
• IUPAC Name: [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1C2(C)C[C@]3(O)[C@]14O[C@](CC)(OC)O[C@H]4[C@]14OC5(C)O[C@@]1(CC(=O)OC)[C@](C)([C@@H](OC(C)=O)c1ccoc1)C[C@@H](O)[C@]4(O5)[C@]3(C)[C@H]2CC(=O)OC
• InChI: InChI=1S/C41H54O17/c1-12-21(3)29(46)53-30-32(5)20-36(47)34(7,24(32)16-26(44)48-9)40-25(43)17-33(6,28(52-22(4)42)23-14-15-51-19-23)37(18-27(45)49-10)41(40,57-35(8,55-37)56-40)31-39(30,36)58-38(13-2,50-11)54-31/h12,14-15,19,24-25,28,30-31,43,47H,13,16-18,20H2,1-11H3/b21-12+/t24-,25+,28-,30-,31+,32?,33-,34+,35?,36+,37-,38+,39-,40-,41-/m0/s1
• InChIKey: UHYLXNDBODUIRM-RVULYEHZSA-N
• XLogP: 3.28
• TPSA: 214.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.87
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate (CID 42615022) is [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C2(C)C[C@]3(O)[C@]14O[C@](CC)(OC)O[C@H]4[C@]14OC5(C)O[C@@]1(CC(=O)OC)[C@](C)([C@@H](OC(C)=O)c1ccoc1)C[C@@H](O)[C@]4(O5)[C@]3(C)[C@H]2CC(=O)OC.

What is the InChIKey of [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate?

The InChIKey is UHYLXNDBODUIRM-RVULYEHZSA-N. The full InChI is InChI=1S/C41H54O17/c1-12-21(3)29(46)53-30-32(5)20-36(47)34(7,24(32)16-26(44)48-9)40-25(43)17-33(6,28(52-22(4)42)23-14-15-51-19-23)37(18-27(45)49-10)41(40,57-35(8,55-37)56-40)31-39(30,36)58-38(13-2,50-11)54-31/h12,14-15,19,24-25,28,30-31,43,47H,13,16-18,20H2,1-11H3/b21-12+/t24-,25+,28-,30-,31+,32?,33-,34+,35?,36+,37-,38+,39-,40-,41-/m0/s1.

What are the key properties of [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate?

[(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate has a molecular weight of 818.87 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 42615022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).