[2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate

C47H65IO14S — CID 118145690

IUPAC[2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate
SMILESC=C1CC2CC[C@]34C[C@@H](O)C(O3)[C@@H]3OC5CCC(CC(=O)CC6C(C[C@H]7O[C@@H](CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](CC(O)COS(=O)(=O)c1ccc(C)cc1)[C@@H]6OC)O[C@@H]5C(O4)C3I
InChIInChI=1S/C47H65IO14S/c1-24-6-10-33(11-7-24)63(52,53)55-23-29(50)20-40-42(54-5)34-19-28(49)18-31-9-13-37-44(58-31)46-41(48)45(60-37)43-35(51)22-47(61-43,62-46)15-14-32-17-26(3)36(56-32)12-8-30-16-25(2)27(4)38(57-30)21-39(34)59-40/h6-7,10-11,25,29-32,34-46,50-51H,3-4,8-9,12-23H2,1-2,5H3/t25-,29?,30+,31?,32?,34?,35-,36+,37?,38-,39?,40-,41?,42-,43?,44+,45-,46?,47+/m1/s1
InChIKeyITALADFCSRHOSI-CLQTZNDSSA-N
MW1012.99 g/mol
LogP5.59
Rot. Bonds7

About [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate

[2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 118145690) has the molecular formula C47H65IO14S and a molecular weight of 1012.99 g/mol. Its IUPAC name is [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate
PubChem CID118145690
Molecular FormulaC47H65IO14S
Molecular Weight1012.99 g/mol
Exact Mass1012.31
IUPAC Name[2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate
SMILESC=C1CC2CC[C@]34C[C@@H](O)C(O3)[C@@H]3OC5CCC(CC(=O)CC6C(C[C@H]7O[C@@H](CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](CC(O)COS(=O)(=O)c1ccc(C)cc1)[C@@H]6OC)O[C@@H]5C(O4)C3I
InChIInChI=1S/C47H65IO14S/c1-24-6-10-33(11-7-24)63(52,53)55-23-29(50)20-40-42(54-5)34-19-28(49)18-31-9-13-37-44(58-31)46-41(48)45(60-37)43-35(51)22-47(61-43,62-46)15-14-32-17-26(3)36(56-32)12-8-30-16-25(2)27(4)38(57-30)21-39(34)59-40/h6-7,10-11,25,29-32,34-46,50-51H,3-4,8-9,12-23H2,1-2,5H3/t25-,29?,30+,31?,32?,34?,35-,36+,37?,38-,39?,40-,41?,42-,43?,44+,45-,46?,47+/m1/s1
InChIKeyITALADFCSRHOSI-CLQTZNDSSA-N
XLogP5.59
TPSA174.74 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.99
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate (CID 118145690) is [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate is C=C1CC2CC[C@]34C[C@@H](O)C(O3)[C@@H]3OC5CCC(CC(=O)CC6C(C[C@H]7O[C@@H](CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](CC(O)COS(=O)(=O)c1ccc(C)cc1)[C@@H]6OC)O[C@@H]5C(O4)C3I.
What is the InChIKey of [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is ITALADFCSRHOSI-CLQTZNDSSA-N. The full InChI is InChI=1S/C47H65IO14S/c1-24-6-10-33(11-7-24)63(52,53)55-23-29(50)20-40-42(54-5)34-19-28(49)18-31-9-13-37-44(58-31)46-41(48)45(60-37)43-35(51)22-47(61-43,62-46)15-14-32-17-26(3)36(56-32)12-8-30-16-25(2)27(4)38(57-30)21-39(34)59-40/h6-7,10-11,25,29-32,34-46,50-51H,3-4,8-9,12-23H2,1-2,5H3/t25-,29?,30+,31?,32?,34?,35-,36+,37?,38-,39?,40-,41?,42-,43?,44+,45-,46?,47+/m1/s1.
What are the key properties of [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate?
[2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 1012.99 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(1S,7S,10S,12R,14R,18R,19R,28S,31S,33R)-33-hydroxy-30-iodo-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118145690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).