9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid

C162H318O65S9 — CID 162181101

IUPAC9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid
SMILESCCCCCCCC(C(O)C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(C1OC1CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(O)C(O)C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC1OC1C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(O)C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(O)C(O)C(CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC1OC1C(CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCCC(CCCCCCCC(=O)OO)S(=O)(=O)O
InChIInChI=1S/3C18H36O8S.3C18H34O7S.2C18H36O7S.C18H36O6S/c1-2-3-4-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-5-8-11-14-17(20)26-22;1-2-3-4-6-9-12-15(19)18(21)16(27(23,24)25)13-10-7-5-8-11-14-17(20)26-22;1-2-3-4-5-6-9-12-15(19)18(21)16(27(23,24)25)13-10-7-8-11-14-17(20)26-22;1-2-3-4-6-10-13-16(26(21,22)23)18-15(24-18)12-9-7-5-8-11-14-17(19)25-20;1-2-3-4-6-9-12-15-18(24-15)16(26(21,22)23)13-10-7-5-8-11-14-17(19)25-20;1-2-3-4-5-6-9-12-15-18(24-15)16(26(21,22)23)13-10-7-8-11-14-17(19)25-20;1-2-3-4-5-8-11-14-17(26(22,23)24)16(19)13-10-7-6-9-12-15-18(20)25-21;1-2-3-4-5-7-10-13-16(19)17(26(22,23)24)14-11-8-6-9-12-15-18(20)25-21;1-2-3-4-5-6-8-11-14-17(25(21,22)23)15-12-9-7-10-13-16-18(19)24-20/h3*15-16,18-19,21-22H,2-14H2,1H3,(H,23,24,25);3*15-16,18,20H,2-14H2,1H3,(H,21,22,23);2*16-17,19,21H,2-15H2,1H3,(H,22,23,24);17,20H,2-16H2,1H3,(H,21,22,23)
InChIKeyZPAJXQGKTINOMM-UHFFFAOYSA-N
MW3594.86 g/mol
LogP34.90
Rot. Bonds150

About 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid

9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid (PubChem CID 162181101) has the molecular formula C162H318O65S9 and a molecular weight of 3594.86 g/mol. Its IUPAC name is 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid.

Molecular Properties

Compound Name9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid
PubChem CID162181101
Molecular FormulaC162H318O65S9
Molecular Weight3594.86 g/mol
Exact Mass3591.91
IUPAC Name9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid
SMILESCCCCCCCC(C(O)C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(C1OC1CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(O)C(O)C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC1OC1C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(O)C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(O)C(O)C(CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC1OC1C(CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCCC(CCCCCCCC(=O)OO)S(=O)(=O)O
InChIInChI=1S/3C18H36O8S.3C18H34O7S.2C18H36O7S.C18H36O6S/c1-2-3-4-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-5-8-11-14-17(20)26-22;1-2-3-4-6-9-12-15(19)18(21)16(27(23,24)25)13-10-7-5-8-11-14-17(20)26-22;1-2-3-4-5-6-9-12-15(19)18(21)16(27(23,24)25)13-10-7-8-11-14-17(20)26-22;1-2-3-4-6-10-13-16(26(21,22)23)18-15(24-18)12-9-7-5-8-11-14-17(19)25-20;1-2-3-4-6-9-12-15-18(24-15)16(26(21,22)23)13-10-7-5-8-11-14-17(19)25-20;1-2-3-4-5-6-9-12-15-18(24-15)16(26(21,22)23)13-10-7-8-11-14-17(19)25-20;1-2-3-4-5-8-11-14-17(26(22,23)24)16(19)13-10-7-6-9-12-15-18(20)25-21;1-2-3-4-5-7-10-13-16(19)17(26(22,23)24)14-11-8-6-9-12-15-18(20)25-21;1-2-3-4-5-6-8-11-14-17(25(21,22)23)15-12-9-7-10-13-16-18(19)24-20/h3*15-16,18-19,21-22H,2-14H2,1H3,(H,23,24,25);3*15-16,18,20H,2-14H2,1H3,(H,21,22,23);2*16-17,19,21H,2-15H2,1H3,(H,22,23,24);17,20H,2-16H2,1H3,(H,21,22,23)
InChIKeyZPAJXQGKTINOMM-UHFFFAOYSA-N
XLogP34.90
TPSA1107.53 Ų
H-Bond Donors26
H-Bond Acceptors56
Rotatable Bonds150
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003594.86
LogP ≤ 534.90
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-5-sulfododecaneperoxoic acid;8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9,10-disulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;10-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid;10-sulfoundecaneperoxoic acid
CID 158171773
8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid
CID 158844180
8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid
CID 88568506
1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid
CID 126707966
7-hydroperoxy-1-(3-octyloxiran-2-yl)heptane-1-sulfonic acid
CID 126707910
dodecane-5-sulfonic acid
CID 87491021
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777

Frequently Asked Questions

What is the IUPAC name of 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid?
The IUPAC name of 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid (CID 162181101) is 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid.
What is the SMILES notation for 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid?
The canonical SMILES for 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid is CCCCCCCC(C(O)C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(C1OC1CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(O)C(O)C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC1OC1C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(O)C(CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(O)C(O)C(CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC1OC1C(CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCCC(CCCCCCCC(=O)OO)S(=O)(=O)O.
What is the InChIKey of 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid?
The InChIKey is ZPAJXQGKTINOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H36O8S.3C18H34O7S.2C18H36O7S.C18H36O6S/c1-2-3-4-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-5-8-11-14-17(20)26-22;1-2-3-4-6-9-12-15(19)18(21)16(27(23,24)25)13-10-7-5-8-11-14-17(20)26-22;1-2-3-4-5-6-9-12-15(19)18(21)16(27(23,24)25)13-10-7-8-11-14-17(20)26-22;1-2-3-4-6-10-13-16(26(21,22)23)18-15(24-18)12-9-7-5-8-11-14-17(19)25-20;1-2-3-4-6-9-12-15-18(24-15)16(26(21,22)23)13-10-7-5-8-11-14-17(19)25-20;1-2-3-4-5-6-9-12-15-18(24-15)16(26(21,22)23)13-10-7-8-11-14-17(19)25-20;1-2-3-4-5-8-11-14-17(26(22,23)24)16(19)13-10-7-6-9-12-15-18(20)25-21;1-2-3-4-5-7-10-13-16(19)17(26(22,23)24)14-11-8-6-9-12-15-18(20)25-21;1-2-3-4-5-6-8-11-14-17(25(21,22)23)15-12-9-7-10-13-16-18(19)24-20/h3*15-16,18-19,21-22H,2-14H2,1H3,(H,23,24,25);3*15-16,18,20H,2-14H2,1H3,(H,21,22,23);2*16-17,19,21H,2-15H2,1H3,(H,22,23,24);17,20H,2-16H2,1H3,(H,21,22,23).
What are the key properties of 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid?
9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid has a molecular weight of 3594.86 g/mol, XLogP of 34.90, 150 rotatable bonds, 26 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid is sourced from PubChem (CID 162181101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).