[(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate

C22H42O7S — CID 141479756

IUPAC[(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)(CC(O)O)OS(=O)(=O)O
InChIInChI=1S/C22H42O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2,19-21(24)25)29-30(26,27)28/h10-11,21,24-25H,3-9,12-19H2,1-2H3,(H,26,27,28)/b11-10-
InChIKeyTZAUAUHNAZVUMY-KHPPLWFESA-N
MW450.64 g/mol
LogP4.87
Rot. Bonds20

About [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate

[(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate (PubChem CID 141479756) has the molecular formula C22H42O7S and a molecular weight of 450.64 g/mol. Its IUPAC name is [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate
PubChem CID141479756
Molecular FormulaC22H42O7S
Molecular Weight450.64 g/mol
Exact Mass450.27
IUPAC Name[(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)(CC(O)O)OS(=O)(=O)O
InChIInChI=1S/C22H42O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2,19-21(24)25)29-30(26,27)28/h10-11,21,24-25H,3-9,12-19H2,1-2H3,(H,26,27,28)/b11-10-
InChIKeyTZAUAUHNAZVUMY-KHPPLWFESA-N
XLogP4.87
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
CID 141087746
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate
CID 90761443
(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
diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate
CID 162353879
[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate
CID 139972377
2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal
CID 173379657
amino (Z)-octadec-9-enoate;sulfuric acid
CID 174913688
butoxysulfonyl (Z)-octadec-9-enoate
CID 87356961
azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione
CID 174641729

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate?
The IUPAC name of [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate (CID 141479756) is [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate.
What is the SMILES notation for [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate?
The canonical SMILES for [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)C(C)(CC(O)O)OS(=O)(=O)O.
What is the InChIKey of [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate?
The InChIKey is TZAUAUHNAZVUMY-KHPPLWFESA-N. The full InChI is InChI=1S/C22H42O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2,19-21(24)25)29-30(26,27)28/h10-11,21,24-25H,3-9,12-19H2,1-2H3,(H,26,27,28)/b11-10-.
What are the key properties of [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate?
[(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate has a molecular weight of 450.64 g/mol, XLogP of 4.87, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate is sourced from PubChem (CID 141479756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).