(2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate

C41H76O7S — CID 90761443

IUPAC(2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)COS(=O)(=O)OC
InChIInChI=1S/C41H76O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)41(3,40(44)37-48-49(45,46)47-4)39(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,44H,5-18,23-37H2,1-4H3
InChIKeyUUSLWNUXGSSTFD-UHFFFAOYSA-N
MW713.12 g/mol
LogP11.47
Rot. Bonds37

About (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate

(2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate (PubChem CID 90761443) has the molecular formula C41H76O7S and a molecular weight of 713.12 g/mol. Its IUPAC name is (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate.

Molecular Properties

Compound Name(2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate
PubChem CID90761443
Molecular FormulaC41H76O7S
Molecular Weight713.12 g/mol
Exact Mass712.53
IUPAC Name(2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)COS(=O)(=O)OC
InChIInChI=1S/C41H76O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)41(3,40(44)37-48-49(45,46)47-4)39(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,44H,5-18,23-37H2,1-4H3
InChIKeyUUSLWNUXGSSTFD-UHFFFAOYSA-N
XLogP11.47
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.12
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate
CID 141479756
2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate
CID 88595394
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
butoxysulfonyl (Z)-octadec-9-enoate
CID 87356961
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
(6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione
CID 140810753
azane;hexadecoxysulfonyl octadec-9-enoate
CID 173441359
2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
CID 87905758

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate?
The IUPAC name of (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate (CID 90761443) is (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate.
What is the SMILES notation for (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate?
The canonical SMILES for (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate is CCCCCCCCC=CCCCCCCCC(=O)C(C)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)COS(=O)(=O)OC.
What is the InChIKey of (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate?
The InChIKey is UUSLWNUXGSSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)41(3,40(44)37-48-49(45,46)47-4)39(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,44H,5-18,23-37H2,1-4H3.
What are the key properties of (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate?
(2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate has a molecular weight of 713.12 g/mol, XLogP of 11.47, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate is sourced from PubChem (CID 90761443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).