[(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C47H77O16P — CID 156980238

About [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 156980238) has the molecular formula C47H77O16P and a molecular weight of 929.09 g/mol. Its IUPAC name is [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 156980238
• Molecular Formula: C47H77O16P
• Molecular Weight: 929.09 g/mol
• Exact Mass: 928.49
• IUPAC Name: [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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](O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)C(=O)C[C@@H]2O
• InChI: InChI=1S/C47H77O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-41(52)62-35-32-60-40(51)27-23-20-19-22-26-36-38(49)31-39(50)37(30-29-34(48)25-21-6-4-2)43(54)45(56)47(46(57)44(55)42(36)53)63-64(58,59)61-33-35/h5,7,9-10,12-13,19,22,29-30,34-38,42-49,53-57H,3-4,6,8,11,14-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b7-5-,10-9-,13-12-,22-19-,30-29+/t34-,35+,36-,37-,38-,42+,43+,44-,45+,46+,47+/m0/s1
• InChIKey: XCNHDSSJFPXYGX-FUXRRGJZSA-N
• XLogP: 5.53
• TPSA: 267.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.09
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	8
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,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 156980238) is [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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](O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)C(=O)C[C@@H]2O.

What is the InChIKey of [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is XCNHDSSJFPXYGX-FUXRRGJZSA-N. The full InChI is InChI=1S/C47H77O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-41(52)62-35-32-60-40(51)27-23-20-19-22-26-36-38(49)31-39(50)37(30-29-34(48)25-21-6-4-2)43(54)45(56)47(46(57)44(55)42(36)53)63-64(58,59)61-33-35/h5,7,9-10,12-13,19,22,29-30,34-38,42-49,53-57H,3-4,6,8,11,14-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b7-5-,10-9-,13-12-,22-19-,30-29+/t34-,35+,36-,37-,38-,42+,43+,44-,45+,46+,47+/m0/s1.

What are the key properties of [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 929.09 g/mol, XLogP of 5.53, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 156980238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).