[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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

C47H68O17 — CID 140907543

About [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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

[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 140907543) has the molecular formula C47H68O17 and a molecular weight of 905.04 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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: [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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: 140907543
• Molecular Formula: C47H68O17
• Molecular Weight: 905.04 g/mol
• Exact Mass: 904.45
• IUPAC Name: [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)[C@H](O)CC[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
• InChI: InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-42-31(24-41(53)58-9)23-34-25-37(28(2)48)61-43(54)36(50)17-16-33-26-38(59-29(3)49)45(6,7)46(55,63-33)27-35-21-30(22-40(52)57-8)20-32(60-35)18-19-44(4,5)47(42,56)64-34/h12-15,18-19,22,24,28,32-38,42,48,50,55-56H,10-11,16-17,20-21,23,25-27H2,1-9H3/b13-12+,15-14+,19-18-,30-22+,31-24+/t28-,32+,33-,34+,35+,36-,37-,38+,42+,46+,47-/m1/s1
• InChIKey: XYXASLYZTKBYQJ-HINCMCEASA-N
• XLogP: 4.28
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.04
LogP ≤ 5	4.28
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 [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 140907543) is [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)[C@H](O)CC[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.

What is the InChIKey of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 XYXASLYZTKBYQJ-HINCMCEASA-N. The full InChI is InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-42-31(24-41(53)58-9)23-34-25-37(28(2)48)61-43(54)36(50)17-16-33-26-38(59-29(3)49)45(6,7)46(55,63-33)27-35-21-30(22-40(52)57-8)20-32(60-35)18-19-44(4,5)47(42,56)64-34/h12-15,18-19,22,24,28,32-38,42,48,50,55-56H,10-11,16-17,20-21,23,25-27H2,1-9H3/b13-12+,15-14+,19-18-,30-22+,31-24+/t28-,32+,33-,34+,35+,36-,37-,38+,42+,46+,47-/m1/s1.

What are the key properties of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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?

[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 905.04 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,20R,23R,25S)-25-acetyloxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 140907543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).