[(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate

C46H64O17 — CID 162976488

About [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate

[(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate (PubChem CID 162976488) has the molecular formula C46H64O17 and a molecular weight of 889.00 g/mol. Its IUPAC name is [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate.

Molecular Properties

• Compound Name: [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate
• PubChem CID: 162976488
• Molecular Formula: C46H64O17
• Molecular Weight: 889.00 g/mol
• Exact Mass: 888.41
• IUPAC Name: [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate
• SMILES: CCC/C=C\C=C\C(=O)OC1C2C=C3C[C@@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]4C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]5C/C(=C/C(=O)OC)CC(/C=C/C(C)(C)C1(OC(=O)C2O)O3)O5)O4
• InChI: InChI=1S/C46H64O17/c1-9-10-11-12-13-14-37(50)60-41-34-22-32-23-35(26(2)47)59-39(52)21-29(49)20-31-24-36(57-27(3)48)44(6,7)45(55,61-31)25-33-18-28(19-38(51)56-8)17-30(58-33)15-16-43(4,5)46(41,62-32)63-42(54)40(34)53/h11-16,19,22,26,29-31,33-36,40-41,47,49,53,55H,9-10,17-18,20-21,23-25H2,1-8H3/b12-11-,14-13+,16-15+,28-19+/t26-,29+,30?,31-,33+,34?,35+,36+,40?,41?,45+,46?/m1/s1
• InChIKey: NFPHHKROCXGBCE-RBRUGDDXSA-N
• XLogP: 3.85
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.00
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate?

The IUPAC name of [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate (CID 162976488) is [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate.

What is the SMILES notation for [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate?

The canonical SMILES for [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate is CCC/C=C\C=C\C(=O)OC1C2C=C3C[C@@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]4C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]5C/C(=C/C(=O)OC)CC(/C=C/C(C)(C)C1(OC(=O)C2O)O3)O5)O4.

What is the InChIKey of [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate?

The InChIKey is NFPHHKROCXGBCE-RBRUGDDXSA-N. The full InChI is InChI=1S/C46H64O17/c1-9-10-11-12-13-14-37(50)60-41-34-22-32-23-35(26(2)47)59-39(52)21-29(49)20-31-24-36(57-27(3)48)44(6,7)45(55,61-31)25-33-18-28(19-38(51)56-8)17-30(58-33)15-16-43(4,5)46(41,62-32)63-42(54)40(34)53/h11-16,19,22,26,29-31,33-36,40-41,47,49,53,55H,9-10,17-18,20-21,23-25H2,1-8H3/b12-11-,14-13+,16-15+,28-19+/t26-,29+,30?,31-,33+,34?,35+,36+,40?,41?,45+,46?/m1/s1.

What are the key properties of [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate?

[(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate has a molecular weight of 889.00 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,7Z,9S,11S,13S,15R,17S,21S)-13-acetyloxy-11,17,26-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,27-dioxo-20,28,29,31,32-pentaoxapentacyclo[21.5.1.11,25.15,9.111,15]dotriaconta-3,23-dien-30-yl] (2E,4Z)-octa-2,4-dienoate is sourced from PubChem (CID 162976488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).