[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate

C49H90O20P2 — CID 156982832

About [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate

[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate (PubChem CID 156982832) has the molecular formula C49H90O20P2 and a molecular weight of 1061.19 g/mol. Its IUPAC name is [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate.

Molecular Properties

• Compound Name: [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate
• PubChem CID: 156982832
• Molecular Formula: C49H90O20P2
• Molecular Weight: 1061.19 g/mol
• Exact Mass: 1060.55
• IUPAC Name: [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O
• InChI: InChI=1S/C49H90O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-42(54)65-33-37-34-66-71(63,64)69-49-47(59)46(58)44(56)39(31-36(51)26-23-24-28-43(55)67-37)41(53)32-40(52)38(30-29-35(50)25-21-6-4-2)45(57)48(49)68-70(60,61)62/h29-30,35,37-41,44-50,52-53,56-59H,3-28,31-34H2,1-2H3,(H,63,64)(H2,60,61,62)/b30-29+/t35-,37+,38-,39-,40+,41-,44+,45+,46-,47+,48+,49-/m0/s1
• InChIKey: DJISCLAQIKCZCE-SNDWMCCISA-N
• XLogP: 6.30
• TPSA: 333.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.19
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate?

The IUPAC name of [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate (CID 156982832) is [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate.

What is the SMILES notation for [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate?

The canonical SMILES for [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O.

What is the InChIKey of [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate?

The InChIKey is DJISCLAQIKCZCE-SNDWMCCISA-N. The full InChI is InChI=1S/C49H90O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-42(54)65-33-37-34-66-71(63,64)69-49-47(59)46(58)44(56)39(31-36(51)26-23-24-28-43(55)67-37)41(53)32-40(52)38(30-29-35(50)25-21-6-4-2)45(57)48(49)68-70(60,61)62/h29-30,35,37-41,44-50,52-53,56-59H,3-28,31-34H2,1-2H3,(H,63,64)(H2,60,61,62)/b30-29+/t35-,37+,38-,39-,40+,41-,44+,45+,46-,47+,48+,49-/m0/s1.

What are the key properties of [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate?

[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate has a molecular weight of 1061.19 g/mol, XLogP of 6.30, 28 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,13-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate is sourced from PubChem (CID 156982832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).