[2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate

C45H70O23S — CID 121382432

IUPAC[2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate
SMILESCC1=CC=C(C=C1)S(=O)(=O)CCOC(=O)C(C)(COC(=O)C(C)(CCC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO
InChIInChI=1S/C45H70O23S/c1-30-9-11-31(12-10-30)69(61,62)16-15-63-37(59)44(7,26-65-33(55)39(2,14-13-32(54)40(3,17-46)18-47)25-64-34(56)41(4,19-48)20-49)27-68-38(60)45(8,28-66-35(57)42(5,21-50)22-51)29-67-36(58)43(6,23-52)24-53/h9-12,46-53H,13-29H2,1-8H3
InChIKeySCTMTAFRNDGJMI-UHFFFAOYSA-N
MW1011.10 g/mol
LogP-2.30
Rot. Bonds38

About [2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate

[2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate (PubChem CID 121382432) has the molecular formula C45H70O23S and a molecular weight of 1011.10 g/mol. Its IUPAC name is [2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate.

Molecular Properties

Compound Name[2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate
PubChem CID121382432
Molecular FormulaC45H70O23S
Molecular Weight1011.10 g/mol
Exact Mass1010.40
IUPAC Name[2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate
SMILESCC1=CC=C(C=C1)S(=O)(=O)CCOC(=O)C(C)(COC(=O)C(C)(CCC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO
InChIInChI=1S/C45H70O23S/c1-30-9-11-31(12-10-30)69(61,62)16-15-63-37(59)44(7,26-65-33(55)39(2,14-13-32(54)40(3,17-46)18-47)25-64-34(56)41(4,19-48)20-49)27-68-38(60)45(8,28-66-35(57)42(5,21-50)22-51)29-67-36(58)43(6,23-52)24-53/h9-12,46-53H,13-29H2,1-8H3
InChIKeySCTMTAFRNDGJMI-UHFFFAOYSA-N
XLogP-2.30
TPSA379.00 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms69
Complexity1800

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.10
LogP ≤ 5-2.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate?
The IUPAC name of [2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate (CID 121382432) is [2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate.
What is the SMILES notation for [2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate?
The canonical SMILES for [2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate is CC1=CC=C(C=C1)S(=O)(=O)CCOC(=O)C(C)(COC(=O)C(C)(CCC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO.
What is the InChIKey of [2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate?
The InChIKey is SCTMTAFRNDGJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70O23S/c1-30-9-11-31(12-10-30)69(61,62)16-15-63-37(59)44(7,26-65-33(55)39(2,14-13-32(54)40(3,17-46)18-47)25-64-34(56)41(4,19-48)20-49)27-68-38(60)45(8,28-66-35(57)42(5,21-50)22-51)29-67-36(58)43(6,23-52)24-53/h9-12,46-53H,13-29H2,1-8H3.
What are the key properties of [2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate?
[2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate has a molecular weight of 1011.10 g/mol, XLogP of -2.30, 38 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate is sourced from PubChem (CID 121382432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).