[(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate

C47H72O17 — CID 59953271

About [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate

[(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate (PubChem CID 59953271) has the molecular formula C47H72O17 and a molecular weight of 909.08 g/mol. Its IUPAC name is [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

• Compound Name: [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
• PubChem CID: 59953271
• Molecular Formula: C47H72O17
• Molecular Weight: 909.08 g/mol
• Exact Mass: 908.48
• IUPAC Name: [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
• SMILES: CCC/C=C/C=C/C(=O)OC1/C(=C/COOC)CC2CC(C(C)O)OC(=O)CC(O)CC3CC(OC(C)=O)C(C)(C)C(O)(CC4C/C(=C/COOC)CC(/C=C/C(C)(C)C1(O)O2)O4)O3
• InChI: InChI=1S/C47H72O17/c1-10-11-12-13-14-15-41(51)62-43-33(18-21-58-56-9)24-36-27-39(30(2)48)61-42(52)26-34(50)25-37-28-40(59-31(3)49)45(6,7)46(53,63-37)29-38-23-32(17-20-57-55-8)22-35(60-38)16-19-44(4,5)47(43,54)64-36/h12-19,30,34-40,43,48,50,53-54H,10-11,20-29H2,1-9H3/b13-12+,15-14+,19-16+,32-17+,33-18+
• InChIKey: UVJVXYDCKNDZHC-QNOUQARXSA-N
• XLogP: 5.09
• TPSA: 224.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.08
LogP ≤ 5	5.09
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate?

The IUPAC name of [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate (CID 59953271) is [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate.

What is the SMILES notation for [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate?

The canonical SMILES for [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate is CCC/C=C/C=C/C(=O)OC1/C(=C/COOC)CC2CC(C(C)O)OC(=O)CC(O)CC3CC(OC(C)=O)C(C)(C)C(O)(CC4C/C(=C/COOC)CC(/C=C/C(C)(C)C1(O)O2)O4)O3.

What is the InChIKey of [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate?

The InChIKey is UVJVXYDCKNDZHC-QNOUQARXSA-N. The full InChI is InChI=1S/C47H72O17/c1-10-11-12-13-14-15-41(51)62-43-33(18-21-58-56-9)24-36-27-39(30(2)48)61-42(52)26-34(50)25-37-28-40(59-31(3)49)45(6,7)46(53,63-37)29-38-23-32(17-20-57-55-8)22-35(60-38)16-19-44(4,5)47(43,54)64-36/h12-19,30,34-40,43,48,50,53-54H,10-11,20-29H2,1-9H3/b13-12+,15-14+,19-16+,32-17+,33-18+.

What are the key properties of [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate?

[(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate has a molecular weight of 909.08 g/mol, XLogP of 5.09, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(5Z,8E,13E)-25-acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-10,10,26,26-tetramethyl-5,13-bis(2-methylperoxyethylidene)-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 59953271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).