[(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate

C47H79O15P — CID 156979829

About [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate

[(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate (PubChem CID 156979829) has the molecular formula C47H79O15P and a molecular weight of 915.11 g/mol. Its IUPAC name is [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate
• PubChem CID: 156979829
• Molecular Formula: C47H79O15P
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.52
• IUPAC Name: [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
• InChI: InChI=1S/C47H79O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-41(51)61-37-33-59-40(50)27-23-20-19-22-25-35-29-32-39(49)38(31-30-36(48)26-21-6-4-2)43(53)45(55)47(46(56)44(54)42(35)52)62-63(57,58)60-34-37/h10-11,19,22,29-32,35-38,42-48,52-56H,3-9,12-18,20-21,23-28,33-34H2,1-2H3,(H,57,58)/b11-10-,22-19-,31-30+,32-29-/t35-,36-,37+,38-,42+,43+,44-,45+,46+,47+/m0/s1
• InChIKey: VDPQUEDGKYMKPJ-LWDDXWAWSA-N
• XLogP: 6.78
• TPSA: 246.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.11
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate (CID 156979829) is [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O.

What is the InChIKey of [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate?

The InChIKey is VDPQUEDGKYMKPJ-LWDDXWAWSA-N. The full InChI is InChI=1S/C47H79O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-41(51)61-37-33-59-40(50)27-23-20-19-22-25-35-29-32-39(49)38(31-30-36(48)26-21-6-4-2)43(53)45(55)47(46(56)44(54)42(35)52)62-63(57,58)60-34-37/h10-11,19,22,29-32,35-38,42-48,52-56H,3-9,12-18,20-21,23-28,33-34H2,1-2H3,(H,57,58)/b11-10-,22-19-,31-30+,32-29-/t35-,36-,37+,38-,42+,43+,44-,45+,46+,47+/m0/s1.

What are the key properties of [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate?

[(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate has a molecular weight of 915.11 g/mol, XLogP of 6.78, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,13Z,16S,17Z,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 156979829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).