[(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate

C49H88O19P2 — CID 156982939

About [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate

[(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate (PubChem CID 156982939) has the molecular formula C49H88O19P2 and a molecular weight of 1043.17 g/mol. Its IUPAC name is [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate
• PubChem CID: 156982939
• Molecular Formula: C49H88O19P2
• Molecular Weight: 1043.17 g/mol
• Exact Mass: 1042.54
• IUPAC Name: [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C/C[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C49H88O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)66-37-34-64-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(67-69(59,60)61)49(47(58)46(57)44(38)55)68-70(62,63)65-35-37/h12-13,21,24,31-32,36-41,44-52,55-58H,3-11,14-20,22-23,25-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b13-12-,24-21+,32-31+/t36-,37+,38-,39-,40-,41+,44-,45+,46-,47+,48+,49-/m0/s1
• InChIKey: XZLWQKFZAHXXLP-KHEIDDTMSA-N
• XLogP: 6.67
• TPSA: 316.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1043.17
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate?

The IUPAC name of [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate (CID 156982939) is [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C/C[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O.

What is the InChIKey of [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate?

The InChIKey is XZLWQKFZAHXXLP-KHEIDDTMSA-N. The full InChI is InChI=1S/C49H88O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)66-37-34-64-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(67-69(59,60)61)49(47(58)46(57)44(38)55)68-70(62,63)65-35-37/h12-13,21,24,31-32,36-41,44-52,55-58H,3-11,14-20,22-23,25-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b13-12-,24-21+,32-31+/t36-,37+,38-,39-,40-,41+,44-,45+,46-,47+,48+,49-/m0/s1.

What are the key properties of [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate?

[(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate has a molecular weight of 1043.17 g/mol, XLogP of 6.67, 26 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 156982939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).