[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C50H86O19P2 — CID 156983680

IUPAC[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
SMILESCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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](OP(=O)(O)O)[C@H](O)[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]2O
InChIInChI=1S/C50H86O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-44(55)67-38-35-65-43(54)30-27-26-29-39-41(52)34-42(53)40(33-32-37(51)28-24-6-4-2)46(57)49(68-70(60,61)62)50(48(59)47(58)45(39)56)69-71(63,64)66-36-38/h10-11,13-14,16-17,26-27,32-33,37-42,45-53,56-59H,3-9,12,15,18-25,28-31,34-36H2,1-2H3,(H,63,64)(H2,60,61,62)/b11-10-,14-13-,17-16-,27-26-,33-32+/t37-,38-,39-,40+,41+,42-,45-,46-,47+,48-,49-,50+/m1/s1
InChIKeyWXLIDZTZBAYTRE-OGTGBCKJSA-N
MW1053.17 g/mol
LogP6.61
Rot. Bonds27

About [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 156983680) has the molecular formula C50H86O19P2 and a molecular weight of 1053.17 g/mol. Its IUPAC name is [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

Molecular Properties

Compound Name[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
PubChem CID156983680
Molecular FormulaC50H86O19P2
Molecular Weight1053.17 g/mol
Exact Mass1052.52
IUPAC Name[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
SMILESCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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](OP(=O)(O)O)[C@H](O)[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]2O
InChIInChI=1S/C50H86O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-44(55)67-38-35-65-43(54)30-27-26-29-39-41(52)34-42(53)40(33-32-37(51)28-24-6-4-2)46(57)49(68-70(60,61)62)50(48(59)47(58)45(39)56)69-71(63,64)66-36-38/h10-11,13-14,16-17,26-27,32-33,37-42,45-53,56-59H,3-9,12,15,18-25,28-31,34-36H2,1-2H3,(H,63,64)(H2,60,61,62)/b11-10-,14-13-,17-16-,27-26-,33-32+/t37-,38-,39-,40+,41+,42-,45-,46-,47+,48-,49-,50+/m1/s1
InChIKeyWXLIDZTZBAYTRE-OGTGBCKJSA-N
XLogP6.61
TPSA316.73 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.17
LogP ≤ 56.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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'}

Analyze [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate with MolForge

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Related Compounds

[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate
CID 156981916
[(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
[(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
[(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] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 156984082
[(1S,6R,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]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 156983628
[(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 156982745
[(1S,6R,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,14-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] octadecanoate
CID 156982108
[(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156980866
[(1S,6R,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] icosanoate
CID 156982901
[(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 156982014
[(1S,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 156983039
[(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (Z)-hexadec-9-enoate
CID 156981910

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?
The IUPAC name of [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 156983680) is [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.
What is the SMILES notation for [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?
The canonical SMILES for [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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](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,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?
The InChIKey is WXLIDZTZBAYTRE-OGTGBCKJSA-N. The full InChI is InChI=1S/C50H86O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-44(55)67-38-35-65-43(54)30-27-26-29-39-41(52)34-42(53)40(33-32-37(51)28-24-6-4-2)46(57)49(68-70(60,61)62)50(48(59)47(58)45(39)56)69-71(63,64)66-36-38/h10-11,13-14,16-17,26-27,32-33,37-42,45-53,56-59H,3-9,12,15,18-25,28-31,34-36H2,1-2H3,(H,63,64)(H2,60,61,62)/b11-10-,14-13-,17-16-,27-26-,33-32+/t37-,38-,39-,40+,41+,42-,45-,46-,47+,48-,49-,50+/m1/s1.
What are the key properties of [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?
[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 1053.17 g/mol, XLogP of 6.61, 27 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 156983680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).