[(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate

C45H78O20P2 — CID 156982014

About [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate

[(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 156982014) has the molecular formula C45H78O20P2 and a molecular weight of 1001.05 g/mol. Its IUPAC name is [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 156982014
• Molecular Formula: C45H78O20P2
• Molecular Weight: 1001.05 g/mol
• Exact Mass: 1000.46
• IUPAC Name: [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)CCCC=CC[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)OC(O)C[C@@H]2O
• InChI: InChI=1S/C45H78O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-38(49)62-33-30-60-37(48)25-21-18-17-20-24-34-35(47)29-39(50)63-36(28-27-32(46)23-19-6-4-2)41(52)44(64-66(55,56)57)45(43(54)42(53)40(34)51)65-67(58,59)61-31-33/h7-8,10-11,17,20,27-28,32-36,39-47,50-54H,3-6,9,12-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b8-7-,11-10-,20-17?,28-27+/t32-,33+,34-,35-,36+,39?,40+,41+,42-,43+,44+,45-/m0/s1
• InChIKey: KUEDLEPTKSMGAU-NWYNLONVSA-N
• XLogP: 4.61
• TPSA: 325.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.05
LogP ≤ 5	4.61
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,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 156982014) is [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)CCCC=CC[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)OC(O)C[C@@H]2O.

What is the InChIKey of [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is KUEDLEPTKSMGAU-NWYNLONVSA-N. The full InChI is InChI=1S/C45H78O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-38(49)62-33-30-60-37(48)25-21-18-17-20-24-34-35(47)29-39(50)63-36(28-27-32(46)23-19-6-4-2)41(52)44(64-66(55,56)57)45(43(54)42(53)40(34)51)65-67(58,59)61-31-33/h7-8,10-11,17,20,27-28,32-36,39-47,50-54H,3-6,9,12-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b8-7-,11-10-,20-17?,28-27+/t32-,33+,34-,35-,36+,39?,40+,41+,42-,43+,44+,45-/m0/s1.

What are the key properties of [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

[(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 1001.05 g/mol, XLogP of 4.61, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 156982014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).