(7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

C40H72N2O6SSi2 — CID 59014883

IUPAC(7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)CCC[C@@H]2C(CC(/C(C)=C/c3csc(C)n3)OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@@H]1C)N2CCO
InChIInChI=1S/C40H72N2O6SSi2/c1-13-50(14-2,15-3)47-36-26-37(44)46-35(29(8)24-32-27-49-31(10)41-32)25-34-33(42(34)22-23-43)21-19-20-28(7)38(30(9)39(45)40(36,11)12)48-51(16-4,17-5)18-6/h24,27-28,30,33-36,38,43H,13-23,25-26H2,1-12H3/b29-24+/t28-,30+,33+,34?,35?,36-,38-,42?/m0/s1
InChIKeyVRCRXFYOAHKWSZ-JBNGOTMHSA-N
MW765.26 g/mol
LogP9.42
Rot. Bonds14

About (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

(7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59014883) has the molecular formula C40H72N2O6SSi2 and a molecular weight of 765.26 g/mol. Its IUPAC name is (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID59014883
Molecular FormulaC40H72N2O6SSi2
Molecular Weight765.26 g/mol
Exact Mass764.46
IUPAC Name(7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)CCC[C@@H]2C(CC(/C(C)=C/c3csc(C)n3)OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@@H]1C)N2CCO
InChIInChI=1S/C40H72N2O6SSi2/c1-13-50(14-2,15-3)47-36-26-37(44)46-35(29(8)24-32-27-49-31(10)41-32)25-34-33(42(34)22-23-43)21-19-20-28(7)38(30(9)39(45)40(36,11)12)48-51(16-4,17-5)18-6/h24,27-28,30,33-36,38,43H,13-23,25-26H2,1-12H3/b29-24+/t28-,30+,33+,34?,35?,36-,38-,42?/m0/s1
InChIKeyVRCRXFYOAHKWSZ-JBNGOTMHSA-N
XLogP9.42
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 59014883) is (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is CC[Si](CC)(CC)O[C@H]1[C@@H](C)CCC[C@@H]2C(CC(/C(C)=C/c3csc(C)n3)OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@@H]1C)N2CCO.
What is the InChIKey of (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is VRCRXFYOAHKWSZ-JBNGOTMHSA-N. The full InChI is InChI=1S/C40H72N2O6SSi2/c1-13-50(14-2,15-3)47-36-26-37(44)46-35(29(8)24-32-27-49-31(10)41-32)25-34-33(42(34)22-23-43)21-19-20-28(7)38(30(9)39(45)40(36,11)12)48-51(16-4,17-5)18-6/h24,27-28,30,33-36,38,43H,13-23,25-26H2,1-12H3/b29-24+/t28-,30+,33+,34?,35?,36-,38-,42?/m0/s1.
What are the key properties of (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?
(7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 765.26 g/mol, XLogP of 9.42, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 59014883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).