2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate

C21H19NO6S — CID 10549665

IUPAC2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate
SMILESC[C@@]1(O)C#C/C=C\C#C[C@H]2[C@@H]3O[C@]31c1ccccc1N2C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C21H19NO6S/c1-20(24)12-8-4-3-5-11-17-18-21(20,28-18)15-9-6-7-10-16(15)22(17)19(23)27-13-14-29(2,25)26/h3-4,6-7,9-10,17-18,24H,13-14H2,1-2H3/b4-3-/t17-,18-,20+,21+/m0/s1
InChIKeyOHSQHUWEOZAANJ-HLITZRSCSA-N
MW413.45 g/mol
LogP0.98
Rot. Bonds3

About 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate

2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate (PubChem CID 10549665) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate.

Molecular Properties

Compound Name2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate
PubChem CID10549665
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate
SMILESC[C@@]1(O)C#C/C=C\C#C[C@H]2[C@@H]3O[C@]31c1ccccc1N2C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C21H19NO6S/c1-20(24)12-8-4-3-5-11-17-18-21(20,28-18)15-9-6-7-10-16(15)22(17)19(23)27-13-14-29(2,25)26/h3-4,6-7,9-10,17-18,24H,13-14H2,1-2H3/b4-3-/t17-,18-,20+,21+/m0/s1
InChIKeyOHSQHUWEOZAANJ-HLITZRSCSA-N
XLogP0.98
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate?
The IUPAC name of 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate (CID 10549665) is 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate.
What is the SMILES notation for 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate?
The canonical SMILES for 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate is C[C@@]1(O)C#C/C=C\C#C[C@H]2[C@@H]3O[C@]31c1ccccc1N2C(=O)OCCS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate?
The InChIKey is OHSQHUWEOZAANJ-HLITZRSCSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-20(24)12-8-4-3-5-11-17-18-21(20,28-18)15-9-6-7-10-16(15)22(17)19(23)27-13-14-29(2,25)26/h3-4,6-7,9-10,17-18,24H,13-14H2,1-2H3/b4-3-/t17-,18-,20+,21+/m0/s1.
What are the key properties of 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate?
2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate is sourced from PubChem (CID 10549665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).