[(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C45H75O16P — CID 156980152

About [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 156980152) has the molecular formula C45H75O16P and a molecular weight of 903.05 g/mol. Its IUPAC name is [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 156980152
• Molecular Formula: C45H75O16P
• Molecular Weight: 903.05 g/mol
• Exact Mass: 902.48
• IUPAC Name: [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H]1COC(=O)C/C=C\C[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](O)[C@H](O)[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C45H75O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-39(50)60-33-30-58-38(49)25-22-21-24-34-36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)43(54)45(44(55)42(53)40(34)51)61-62(56,57)59-31-33/h9-10,12-13,15-16,21-22,27-28,32-37,40-48,51-55H,3-8,11,14,17-20,23-26,29-31H2,1-2H3,(H,56,57)/b10-9-,13-12-,16-15-,22-21-,28-27+/t32-,33-,34-,35+,36+,37-,40-,41-,42+,43-,44-,45-/m1/s1
• InChIKey: STOJWKJHLYJWFP-QGWDFPLMSA-N
• XLogP: 4.54
• TPSA: 270.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.05
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 156980152) is [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H]1COC(=O)C/C=C\C[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](O)[C@H](O)[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]2O.

What is the InChIKey of [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is STOJWKJHLYJWFP-QGWDFPLMSA-N. The full InChI is InChI=1S/C45H75O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-39(50)60-33-30-58-38(49)25-22-21-24-34-36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)43(54)45(44(55)42(53)40(34)51)61-62(56,57)59-31-33/h9-10,12-13,15-16,21-22,27-28,32-37,40-48,51-55H,3-8,11,14,17-20,23-26,29-31H2,1-2H3,(H,56,57)/b10-9-,13-12-,16-15-,22-21-,28-27+/t32-,33-,34-,35+,36+,37-,40-,41-,42+,43-,44-,45-/m1/s1.

What are the key properties of [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 903.05 g/mol, XLogP of 4.54, 20 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,20,21,22,23-octahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 156980152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).