[(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C49H80O18P2 — CID 156983149

About [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 156983149) has the molecular formula C49H80O18P2 and a molecular weight of 1019.11 g/mol. Its IUPAC name is [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 156983149
• Molecular Formula: C49H80O18P2
• Molecular Weight: 1019.11 g/mol
• Exact Mass: 1018.48
• IUPAC Name: [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
• InChI: InChI=1S/C49H80O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(53)65-39-35-63-42(52)29-25-22-21-24-27-37-31-34-41(51)40(33-32-38(50)28-23-6-4-2)45(55)48(66-68(58,59)60)49(47(57)46(56)44(37)54)67-69(61,62)64-36-39/h12-13,15-16,18-19,21,24,31-34,37-40,44-50,54-57H,3-11,14,17,20,22-23,25-30,35-36H2,1-2H3,(H,61,62)(H2,58,59,60)/b13-12-,16-15-,19-18-,24-21-,33-32+,34-31-/t37-,38-,39+,40-,44+,45+,46-,47+,48+,49-/m0/s1
• InChIKey: NQCNIXJHUVGKEN-UCXVDDAJSA-N
• XLogP: 7.23
• TPSA: 293.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.11
LogP ≤ 5	7.23
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 [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 156983149) is [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O.

What is the InChIKey of [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is NQCNIXJHUVGKEN-UCXVDDAJSA-N. The full InChI is InChI=1S/C49H80O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(53)65-39-35-63-42(52)29-25-22-21-24-27-37-31-34-41(51)40(33-32-38(50)28-23-6-4-2)45(55)48(66-68(58,59)60)49(47(57)46(56)44(37)54)67-69(61,62)64-36-39/h12-13,15-16,18-19,21,24,31-34,37-40,44-50,54-57H,3-11,14,17,20,22-23,25-30,35-36H2,1-2H3,(H,61,62)(H2,58,59,60)/b13-12-,16-15-,19-18-,24-21-,33-32+,34-31-/t37-,38-,39+,40-,44+,45+,46-,47+,48+,49-/m0/s1.

What are the key properties of [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 1019.11 g/mol, XLogP of 7.23, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,23,24,25-pentahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 156983149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).