[(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C47H81O17P — CID 156980041

About [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 156980041) has the molecular formula C47H81O17P and a molecular weight of 949.12 g/mol. Its IUPAC name is [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 156980041
• Molecular Formula: C47H81O17P
• Molecular Weight: 949.12 g/mol
• Exact Mass: 948.52
• IUPAC Name: [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)CC(O)O[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C47H81O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-39(50)60-32-35-33-61-65(58,59)64-47-45(56)43(54)38(30-29-34(48)25-21-6-4-2)63-41(52)31-37(49)36(42(53)44(55)46(47)57)26-22-19-20-24-28-40(51)62-35/h9-10,12-13,19,22,29-30,34-38,41-49,52-57H,3-8,11,14-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b10-9-,13-12-,22-19-,30-29?/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47+/m0/s1
• InChIKey: TYHOIABJIQGYIT-QCAPIPHCSA-N
• XLogP: 5.27
• TPSA: 279.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.12
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	9
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,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 156980041) is [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)CC(O)O[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2O.

What is the InChIKey of [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is TYHOIABJIQGYIT-QCAPIPHCSA-N. The full InChI is InChI=1S/C47H81O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-39(50)60-32-35-33-61-65(58,59)64-47-45(56)43(54)38(30-29-34(48)25-21-6-4-2)63-41(52)31-37(49)36(42(53)44(55)46(47)57)26-22-19-20-24-28-40(51)62-35/h9-10,12-13,19,22,29-30,34-38,41-49,52-57H,3-8,11,14-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b10-9-,13-12-,22-19-,30-29?/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47+/m0/s1.

What are the key properties of [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?

[(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 949.12 g/mol, XLogP of 5.27, 22 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 156980041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).