[(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

C47H86O20P2 — CID 156982108

About [(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

[(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 (PubChem CID 156982108) has the molecular formula C47H86O20P2 and a molecular weight of 1033.13 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 156982108
• Molecular Formula: C47H86O20P2
• Molecular Weight: 1033.13 g/mol
• Exact Mass: 1032.52
• IUPAC Name: [(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
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCC(=O)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
• InChI: InChI=1S/C47H86O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-41(53)65-35-31-63-40(52)25-22-21-24-34(49)29-37-39(51)30-38(50)36(28-27-33(48)23-19-6-4-2)43(55)46(66-68(58,59)60)47(45(57)44(56)42(37)54)67-69(61,62)64-32-35/h27-28,33,35-39,42-48,50-51,54-57H,3-26,29-32H2,1-2H3,(H,61,62)(H2,58,59,60)/b28-27+/t33-,35+,36-,37-,38+,39-,42+,43+,44-,45+,46+,47-/m0/s1
• InChIKey: YMFSQFSQPORUKK-CWGMDOFDSA-N
• XLogP: 5.52
• TPSA: 333.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.13
LogP ≤ 5	5.52
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,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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCC(=O)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,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?

The InChIKey is YMFSQFSQPORUKK-CWGMDOFDSA-N. The full InChI is InChI=1S/C47H86O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-41(53)65-35-31-63-40(52)25-22-21-24-34(49)29-37-39(51)30-38(50)36(28-27-33(48)23-19-6-4-2)43(55)46(66-68(58,59)60)47(45(57)44(56)42(37)54)67-69(61,62)64-32-35/h27-28,33,35-39,42-48,50-51,54-57H,3-26,29-32H2,1-2H3,(H,61,62)(H2,58,59,60)/b28-27+/t33-,35+,36-,37-,38+,39-,42+,43+,44-,45+,46+,47-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1033.13 g/mol, XLogP of 5.52, 25 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 156982108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).