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

C47H83O16P — CID 156979717

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

[(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate (PubChem CID 156979717) has the molecular formula C47H83O16P and a molecular weight of 935.14 g/mol. Its IUPAC name is [(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate.

Molecular Properties

• Compound Name: [(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate
• PubChem CID: 156979717
• Molecular Formula: C47H83O16P
• Molecular Weight: 935.14 g/mol
• Exact Mass: 934.54
• IUPAC Name: [(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
• InChI: InChI=1S/C47H83O16P/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/h19,22,29-30,34-37,39,42-48,50,53-57H,3-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b22-19-,30-29+/t34-,35+,36-,37-,39+,42+,43+,44-,45+,46+,47+/m0/s1
• InChIKey: FVUFGYWCCPESOP-YKHYBCPESA-N
• XLogP: 6.20
• TPSA: 267.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.14
LogP ≤ 5	6.20
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,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate?

The IUPAC name of [(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate (CID 156979717) is [(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate.

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

The canonical SMILES for [(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O.

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

The InChIKey is FVUFGYWCCPESOP-YKHYBCPESA-N. The full InChI is InChI=1S/C47H83O16P/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/h19,22,29-30,34-37,39,42-48,50,53-57H,3-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b22-19-,30-29+/t34-,35+,36-,37-,39+,42+,43+,44-,45+,46+,47+/m0/s1.

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

[(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate has a molecular weight of 935.14 g/mol, XLogP of 6.20, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] octadecanoate is sourced from PubChem (CID 156979717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).