[(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate

C47H84O19P2 — CID 156982276

About [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate

[(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate (PubChem CID 156982276) has the molecular formula C47H84O19P2 and a molecular weight of 1015.12 g/mol. Its IUPAC name is [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate
• PubChem CID: 156982276
• Molecular Formula: C47H84O19P2
• Molecular Weight: 1015.12 g/mol
• Exact Mass: 1014.51
• IUPAC Name: [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(=O)O1)[C@@H](O)CC(=O)[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O
• InChI: InChI=1S/C47H84O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(51)62-32-35-33-63-68(60,61)66-47-45(56)44(55)42(53)36(26-22-19-20-24-28-41(52)64-35)38(49)31-39(50)37(30-29-34(48)25-21-6-4-2)43(54)46(47)65-67(57,58)59/h10-11,29-30,34-38,42-49,53-56H,3-9,12-28,31-33H2,1-2H3,(H,60,61)(H2,57,58,59)/b11-10-,30-29?/t34-,35+,36-,37-,38-,42+,43+,44-,45+,46+,47-/m0/s1
• InChIKey: ZPABZIWSZJPGHX-WXNOMLPHSA-N
• XLogP: 6.32
• TPSA: 313.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.12
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	9
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,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate?

The IUPAC name of [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate (CID 156982276) is [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate.

What is the SMILES notation for [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate?

The canonical SMILES for [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(=O)O1)[C@@H](O)CC(=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,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate?

The InChIKey is ZPABZIWSZJPGHX-WXNOMLPHSA-N. The full InChI is InChI=1S/C47H84O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(51)62-32-35-33-63-68(60,61)66-47-45(56)44(55)42(53)36(26-22-19-20-24-28-41(52)64-35)38(49)31-39(50)37(30-29-34(48)25-21-6-4-2)43(54)46(47)65-67(57,58)59/h10-11,29-30,34-38,42-49,53-56H,3-9,12-28,31-33H2,1-2H3,(H,60,61)(H2,57,58,59)/b11-10-,30-29?/t34-,35+,36-,37-,38-,42+,43+,44-,45+,46+,47-/m0/s1.

What are the key properties of [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate?

[(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate has a molecular weight of 1015.12 g/mol, XLogP of 6.32, 25 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (Z)-octadec-11-enoate is sourced from PubChem (CID 156982276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).