[(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate

C42H62O18S6 — CID 163097683

IUPAC[(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate
SMILESCC=CC=CC[C@H](C[C@@H](CCCCCCc1cc(O)cc(OS(=O)(=O)O)c1)SS[C@H](CCCCCCc1cc(O)cc(OS(=O)(=O)O)c1)C[C@H](CC=CC=CC)OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t37-,38+,41-,42-/m1/s1
InChIKeyPYYRTLQGPPHIPM-FOGKZQIUSA-N
MW1047.34 g/mol
LogP9.47
Rot. Bonds35

About [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate

[(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate (PubChem CID 163097683) has the molecular formula C42H62O18S6 and a molecular weight of 1047.34 g/mol. Its IUPAC name is [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate
PubChem CID163097683
Molecular FormulaC42H62O18S6
Molecular Weight1047.34 g/mol
Exact Mass1046.23
IUPAC Name[(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate
SMILESCC=CC=CC[C@H](C[C@@H](CCCCCCc1cc(O)cc(OS(=O)(=O)O)c1)SS[C@H](CCCCCCc1cc(O)cc(OS(=O)(=O)O)c1)C[C@H](CC=CC=CC)OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t37-,38+,41-,42-/m1/s1
InChIKeyPYYRTLQGPPHIPM-FOGKZQIUSA-N
XLogP9.47
TPSA294.86 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.34
LogP ≤ 59.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate?
The IUPAC name of [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate (CID 163097683) is [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate.
What is the SMILES notation for [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate?
The canonical SMILES for [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate is CC=CC=CC[C@H](C[C@@H](CCCCCCc1cc(O)cc(OS(=O)(=O)O)c1)SS[C@H](CCCCCCc1cc(O)cc(OS(=O)(=O)O)c1)C[C@H](CC=CC=CC)OS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate?
The InChIKey is PYYRTLQGPPHIPM-FOGKZQIUSA-N. The full InChI is InChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t37-,38+,41-,42-/m1/s1.
What are the key properties of [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate?
[(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate has a molecular weight of 1047.34 g/mol, XLogP of 9.47, 35 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate is sourced from PubChem (CID 163097683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).