[(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C47H76O18P2 — CID 156982629

About [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 156982629) has the molecular formula C47H76O18P2 and a molecular weight of 991.05 g/mol. Its IUPAC name is [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 156982629
• Molecular Formula: C47H76O18P2
• Molecular Weight: 991.05 g/mol
• Exact Mass: 990.45
• IUPAC Name: [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O)C/C=C\CCCC(=O)O1
• InChI: InChI=1S/C47H76O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(50)61-33-37-34-62-67(59,60)65-47-45(55)44(54)42(52)35(25-22-19-20-24-28-41(51)63-37)29-32-39(49)38(31-30-36(48)26-21-6-4-2)43(53)46(47)64-66(56,57)58/h9-10,12-13,15-16,19,22,29-32,35-38,42-48,52-55H,3-8,11,14,17-18,20-21,23-28,33-34H2,1-2H3,(H,59,60)(H2,56,57,58)/b10-9-,13-12-,16-15-,22-19-,31-30+,32-29-/t35-,36-,37+,38-,42+,43+,44-,45+,46+,47-/m0/s1
• InChIKey: IHHVRJSDBIWLKV-FHECPJOTSA-N
• XLogP: 6.45
• TPSA: 293.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	991.05
LogP ≤ 5	6.45
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 [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 156982629) is [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O)C/C=C\CCCC(=O)O1.

What is the InChIKey of [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is IHHVRJSDBIWLKV-FHECPJOTSA-N. The full InChI is InChI=1S/C47H76O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(50)61-33-37-34-62-67(59,60)65-47-45(55)44(54)42(52)35(25-22-19-20-24-28-41(51)63-37)29-32-39(49)38(31-30-36(48)26-21-6-4-2)43(53)46(47)64-66(56,57)58/h9-10,12-13,15-16,19,22,29-32,35-38,42-48,52-55H,3-8,11,14,17-18,20-21,23-28,33-34H2,1-2H3,(H,59,60)(H2,56,57,58)/b10-9-,13-12-,16-15-,22-19-,31-30+,32-29-/t35-,36-,37+,38-,42+,43+,44-,45+,46+,47-/m0/s1.

What are the key properties of [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 991.05 g/mol, XLogP of 6.45, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 156982629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).