[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate

C43H76O19P2 — CID 156981916

About [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate

[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate (PubChem CID 156981916) has the molecular formula C43H76O19P2 and a molecular weight of 959.01 g/mol. Its IUPAC name is [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate
• PubChem CID: 156981916
• Molecular Formula: C43H76O19P2
• Molecular Weight: 959.01 g/mol
• Exact Mass: 958.45
• IUPAC Name: [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)C/C=C\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/C43H76O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-24-37(48)60-31-28-58-36(47)23-20-19-22-32-34(45)27-35(46)33(26-25-30(44)21-17-6-4-2)39(50)42(61-63(53,54)55)43(41(52)40(51)38(32)49)62-64(56,57)59-29-31/h10-11,19-20,25-26,30-35,38-46,49-52H,3-9,12-18,21-24,27-29H2,1-2H3,(H,56,57)(H2,53,54,55)/b11-10-,20-19-,26-25+/t30-,31-,32-,33+,34+,35-,38-,39-,40+,41-,42-,43+/m1/s1
• InChIKey: LLNKQCWYACUATQ-WWJRMKQBSA-N
• XLogP: 4.33
• TPSA: 316.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.01
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate?

The IUPAC name of [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate (CID 156981916) is [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate?

The canonical SMILES for [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)C/C=C\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,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate?

The InChIKey is LLNKQCWYACUATQ-WWJRMKQBSA-N. The full InChI is InChI=1S/C43H76O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-24-37(48)60-31-28-58-36(47)23-20-19-22-32-34(45)27-35(46)33(26-25-30(44)21-17-6-4-2)39(50)42(61-63(53,54)55)43(41(52)40(51)38(32)49)62-64(56,57)59-29-31/h10-11,19-20,25-26,30-35,38-46,49-52H,3-9,12-18,21-24,27-29H2,1-2H3,(H,56,57)(H2,53,54,55)/b11-10-,20-19-,26-25+/t30-,31-,32-,33+,34+,35-,38-,39-,40+,41-,42-,43+/m1/s1.

What are the key properties of [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate?

[(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate has a molecular weight of 959.01 g/mol, XLogP of 4.33, 22 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,11Z,14R,15S,17R,18S,19R,20R,21R,22S,23R)-3,15,17,19,21,22,23-heptahydroxy-18-[(E,3R)-3-hydroxyoct-1-enyl]-3,9-dioxo-20-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[12.6.3]tricos-11-en-6-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 156981916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).