[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate

C33H58O11S2 — CID 101283397

IUPAC[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate
SMILESCCCCCCCCC(OC(C)=O)C(O)CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C33H58O11S2/c1-3-4-5-6-18-21-24-33(42-28(2)34)32(35)23-20-17-15-13-11-9-7-8-10-12-14-16-19-22-29-25-30(43-45(36,37)38)27-31(26-29)44-46(39,40)41/h25-27,32-33,35H,3-24H2,1-2H3,(H,36,37,38)(H,39,40,41)
InChIKeyZCOOREOFBSIJDA-UHFFFAOYSA-N
MW694.95 g/mol
LogP8.10
Rot. Bonds29

About [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate

[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate (PubChem CID 101283397) has the molecular formula C33H58O11S2 and a molecular weight of 694.95 g/mol. Its IUPAC name is [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate.

Molecular Properties

Compound Name[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate
PubChem CID101283397
Molecular FormulaC33H58O11S2
Molecular Weight694.95 g/mol
Exact Mass694.34
IUPAC Name[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate
SMILESCCCCCCCCC(OC(C)=O)C(O)CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C33H58O11S2/c1-3-4-5-6-18-21-24-33(42-28(2)34)32(35)23-20-17-15-13-11-9-7-8-10-12-14-16-19-22-29-25-30(43-45(36,37)38)27-31(26-29)44-46(39,40)41/h25-27,32-33,35H,3-24H2,1-2H3,(H,36,37,38)(H,39,40,41)
InChIKeyZCOOREOFBSIJDA-UHFFFAOYSA-N
XLogP8.10
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.95
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
CID 162986741
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
[3-[(13S)-13-methylpentadecyl]-5-sulfooxyphenyl] hydrogen sulfate
CID 163129894
[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate
CID 11855002
[3-(14-methylpentadecyl)-5-sulfooxyphenyl] hydrogen sulfate
CID 20507718
11-(3,5-disulfooxyphenyl)undecan-4-yl 2-decyl-4,6-dihydroxybenzoate
CID 139584271
[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate
CID 169491519
[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate
CID 162816604
[3-hydroxy-5-(13-methyltetradecyl)phenyl] hydrogen sulfate
CID 26176699
(5-hydroxy-2-methylhenicosan-4-yl) acetate
CID 174261113
3-hydroxyhexadecan-4-yl acetate
CID 59845354
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713

Frequently Asked Questions

What is the IUPAC name of [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate?
The IUPAC name of [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate (CID 101283397) is [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate.
What is the SMILES notation for [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate?
The canonical SMILES for [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate is CCCCCCCCC(OC(C)=O)C(O)CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1.
What is the InChIKey of [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate?
The InChIKey is ZCOOREOFBSIJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O11S2/c1-3-4-5-6-18-21-24-33(42-28(2)34)32(35)23-20-17-15-13-11-9-7-8-10-12-14-16-19-22-29-25-30(43-45(36,37)38)27-31(26-29)44-46(39,40)41/h25-27,32-33,35H,3-24H2,1-2H3,(H,36,37,38)(H,39,40,41).
What are the key properties of [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate?
[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate has a molecular weight of 694.95 g/mol, XLogP of 8.10, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate is sourced from PubChem (CID 101283397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).