2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid

C59H96O14S — CID 173394013

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid
SMILESCCCCCCCCCCCCCCC(=O)S.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C15H30OS.3C13H18O3.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;3*1-8(2)11-7-10(4-5-13(15)16)9(3)6-12(11)14;6-1-5(2-7,3-8)4-9/h2-14H2,1H3,(H,16,17);3*6-8,14H,4-5H2,1-3H3,(H,15,16);6-9H,1-4H2
InChIKeyGSZIBXIMVJBIMI-UHFFFAOYSA-N
MW1061.47 g/mol
LogP12.00
Rot. Bonds29

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid (PubChem CID 173394013) has the molecular formula C59H96O14S and a molecular weight of 1061.47 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid
PubChem CID173394013
Molecular FormulaC59H96O14S
Molecular Weight1061.47 g/mol
Exact Mass1060.65
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid
SMILESCCCCCCCCCCCCCCC(=O)S.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C15H30OS.3C13H18O3.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;3*1-8(2)11-7-10(4-5-13(15)16)9(3)6-12(11)14;6-1-5(2-7,3-8)4-9/h2-14H2,1H3,(H,16,17);3*6-8,14H,4-5H2,1-3H3,(H,15,16);6-9H,1-4H2
InChIKeyGSZIBXIMVJBIMI-UHFFFAOYSA-N
XLogP12.00
TPSA270.58 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.47
LogP ≤ 512.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
CID 173394057
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid
CID 173394022
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid
CID 174668516
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid (CID 173394013) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid is CCCCCCCCCCCCCCC(=O)S.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.Cc1cc(O)c(C(C)C)cc1CCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid?
The InChIKey is GSZIBXIMVJBIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS.3C13H18O3.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;3*1-8(2)11-7-10(4-5-13(15)16)9(3)6-12(11)14;6-1-5(2-7,3-8)4-9/h2-14H2,1H3,(H,16,17);3*6-8,14H,4-5H2,1-3H3,(H,15,16);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid has a molecular weight of 1061.47 g/mol, XLogP of 12.00, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid is sourced from PubChem (CID 173394013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).