[(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate

C27H42N2O9S2 — CID 131833929

IUPAC[(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate
SMILESC/C(=C\c1csc(C)n1)C1CC2O[C@]2(CO)CCCC(C)C(OS(=O)(=O)O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
InChIInChI=1S/C27H42N2O9S2/c1-15-8-7-9-27(14-30)22(37-27)11-20(16(2)10-19-13-39-18(4)28-19)29-23(32)12-21(31)26(5,6)25(33)17(3)24(15)38-40(34,35)36/h10,13,15,17,20-22,24,30-31H,7-9,11-12,14H2,1-6H3,(H,29,32)(H,34,35,36)/b16-10+/t15?,17?,20?,21?,22?,24?,27-/m0/s1
InChIKeyDQVKEVWJFPWPJI-IFZOTTCCSA-N
MW602.77 g/mol
LogP2.85
Rot. Bonds5

About [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate

[(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate (PubChem CID 131833929) has the molecular formula C27H42N2O9S2 and a molecular weight of 602.77 g/mol. Its IUPAC name is [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate
PubChem CID131833929
Molecular FormulaC27H42N2O9S2
Molecular Weight602.77 g/mol
Exact Mass602.23
IUPAC Name[(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate
SMILESC/C(=C\c1csc(C)n1)C1CC2O[C@]2(CO)CCCC(C)C(OS(=O)(=O)O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
InChIInChI=1S/C27H42N2O9S2/c1-15-8-7-9-27(14-30)22(37-27)11-20(16(2)10-19-13-39-18(4)28-19)29-23(32)12-21(31)26(5,6)25(33)17(3)24(15)38-40(34,35)36/h10,13,15,17,20-22,24,30-31H,7-9,11-12,14H2,1-6H3,(H,29,32)(H,34,35,36)/b16-10+/t15?,17?,20?,21?,22?,24?,27-/m0/s1
InChIKeyDQVKEVWJFPWPJI-IFZOTTCCSA-N
XLogP2.85
TPSA175.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate?
The IUPAC name of [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate (CID 131833929) is [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate.
What is the SMILES notation for [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate?
The canonical SMILES for [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate is C/C(=C\c1csc(C)n1)C1CC2O[C@]2(CO)CCCC(C)C(OS(=O)(=O)O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1.
What is the InChIKey of [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate?
The InChIKey is DQVKEVWJFPWPJI-IFZOTTCCSA-N. The full InChI is InChI=1S/C27H42N2O9S2/c1-15-8-7-9-27(14-30)22(37-27)11-20(16(2)10-19-13-39-18(4)28-19)29-23(32)12-21(31)26(5,6)25(33)17(3)24(15)38-40(34,35)36/h10,13,15,17,20-22,24,30-31H,7-9,11-12,14H2,1-6H3,(H,29,32)(H,34,35,36)/b16-10+/t15?,17?,20?,21?,22?,24?,27-/m0/s1.
What are the key properties of [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate?
[(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate has a molecular weight of 602.77 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] hydrogen sulfate is sourced from PubChem (CID 131833929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).