[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate

C47H84O20P2 — CID 156982427

About [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate

[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate (PubChem CID 156982427) has the molecular formula C47H84O20P2 and a molecular weight of 1031.12 g/mol. Its IUPAC name is [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate
• PubChem CID: 156982427
• Molecular Formula: C47H84O20P2
• Molecular Weight: 1031.12 g/mol
• Exact Mass: 1030.50
• IUPAC Name: [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/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](C/C=C\CCCC(=O)O1)[C@@H](O)CC(O)O[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O
• InChI: InChI=1S/C47H84O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-39(50)62-32-35-33-63-69(60,61)67-47-45(56)44(55)42(53)36(26-22-19-20-24-28-40(51)64-35)37(49)31-41(52)65-38(30-29-34(48)25-21-6-4-2)43(54)46(47)66-68(57,58)59/h12-13,19,22,29-30,34-38,41-49,52-56H,3-11,14-18,20-21,23-28,31-33H2,1-2H3,(H,60,61)(H2,57,58,59)/b13-12-,22-19-,30-29?/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47-/m0/s1
• InChIKey: RYZRZRCDNMOYCQ-NBVYPDGCSA-N
• XLogP: 5.61
• TPSA: 325.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.12
LogP ≤ 5	5.61
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,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate?

The IUPAC name of [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate (CID 156982427) is [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate.

What is the SMILES notation for [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate?

The canonical SMILES for [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/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](C/C=C\CCCC(=O)O1)[C@@H](O)CC(O)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,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate?

The InChIKey is RYZRZRCDNMOYCQ-NBVYPDGCSA-N. The full InChI is InChI=1S/C47H84O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-39(50)62-32-35-33-63-69(60,61)67-47-45(56)44(55)42(53)36(26-22-19-20-24-28-40(51)64-35)37(49)31-41(52)65-38(30-29-34(48)25-21-6-4-2)43(54)46(47)66-68(57,58)59/h12-13,19,22,29-30,34-38,41-49,52-56H,3-11,14-18,20-21,23-28,31-33H2,1-2H3,(H,60,61)(H2,57,58,59)/b13-12-,22-19-,30-29?/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47-/m0/s1.

What are the key properties of [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate?

[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 1031.12 g/mol, XLogP of 5.61, 25 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 156982427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).