[(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate

C33H42O11 — CID 162921154

About [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate

[(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162921154) has the molecular formula C33H42O11 and a molecular weight of 614.69 g/mol. Its IUPAC name is [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 162921154
• Molecular Formula: C33H42O11
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.27
• IUPAC Name: [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@@]2(O)C[C@H](O)[C@]34O[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12
• InChI: InChI=1S/C33H42O11/c1-7-14(2)27(36)40-19-10-20-29(5,6)41-22-11-24(35)43-31(20,22)13-30(38)12-21(34)32-17(9-23-33(32,42-23)26(19)30)16(4)25(44-32)18-8-15(3)28(37)39-18/h7-8,16-23,25-26,34,38H,9-13H2,1-6H3/b14-7-/t16-,17+,18-,19+,20-,21-,22+,23-,25-,26+,30-,31+,32+,33+/m0/s1
• InChIKey: ZSTDKUPBMLVBPA-ZOIZRQRUSA-N
• XLogP: 2.05
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate (CID 162921154) is [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@@]2(O)C[C@H](O)[C@]34O[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12.

What is the InChIKey of [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is ZSTDKUPBMLVBPA-ZOIZRQRUSA-N. The full InChI is InChI=1S/C33H42O11/c1-7-14(2)27(36)40-19-10-20-29(5,6)41-22-11-24(35)43-31(20,22)13-30(38)12-21(34)32-17(9-23-33(32,42-23)26(19)30)16(4)25(44-32)18-8-15(3)28(37)39-18/h7-8,16-23,25-26,34,38H,9-13H2,1-6H3/b14-7-/t16-,17+,18-,19+,20-,21-,22+,23-,25-,26+,30-,31+,32+,33+/m0/s1.

What are the key properties of [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate?

[(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 614.69 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162921154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).