[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate

C45H78O19P2 — CID 156982005

About [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate

[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 156982005) has the molecular formula C45H78O19P2 and a molecular weight of 985.05 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-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 156982005
• Molecular Formula: C45H78O19P2
• Molecular Weight: 985.05 g/mol
• Exact Mass: 984.46
• IUPAC Name: [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CC=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/C45H78O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(49)60-30-33-31-61-66(58,59)64-45-43(54)42(53)40(51)34(24-20-17-18-22-26-39(50)62-33)36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)44(45)63-65(55,56)57/h7-8,10-11,17,20,27-28,32-37,40-48,51-54H,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-,37+,40+,41+,42-,43-,44+,45-/m0/s1
• InChIKey: GXMILMKAEFEXOD-CDMXIASRSA-N
• XLogP: 4.88
• TPSA: 316.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.05
LogP ≤ 5	4.88
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,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate (CID 156982005) is [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate.

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-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CC=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-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is GXMILMKAEFEXOD-CDMXIASRSA-N. The full InChI is InChI=1S/C45H78O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(49)60-30-33-31-61-66(58,59)64-45-43(54)42(53)40(51)34(24-20-17-18-22-26-39(50)62-33)36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)44(45)63-65(55,56)57/h7-8,10-11,17,20,27-28,32-37,40-48,51-54H,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-,37+,40+,41+,42-,43-,44+,45-/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-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate?

[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 985.05 g/mol, XLogP of 4.88, 22 rotatable bonds, 10 hydrogen bond donors, and 16 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-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 156982005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).