(1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C36H55NO6SSi — CID 58537136

IUPAC(1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H55NO6SSi/c1-12-14-25-32(43-45(10,11)34(4,5)6)22(2)15-13-18-36(9)30(42-36)20-27(24-16-17-28-26(19-24)37-23(3)44-28)41-31(39)21-29(38)35(7,8)33(25)40/h12,16-17,19,22,25,27,29-30,32,38H,1,13-15,18,20-21H2,2-11H3/t22-,25+,27-,29-,30-,32?,36+/m0/s1
InChIKeyGBPLUQAJROHGQF-XGFAXYGLSA-N
MW657.99 g/mol
LogP8.49
Rot. Bonds5

About (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 58537136) has the molecular formula C36H55NO6SSi and a molecular weight of 657.99 g/mol. Its IUPAC name is (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID58537136
Molecular FormulaC36H55NO6SSi
Molecular Weight657.99 g/mol
Exact Mass657.35
IUPAC Name(1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H55NO6SSi/c1-12-14-25-32(43-45(10,11)34(4,5)6)22(2)15-13-18-36(9)30(42-36)20-27(24-16-17-28-26(19-24)37-23(3)44-28)41-31(39)21-29(38)35(7,8)33(25)40/h12,16-17,19,22,25,27,29-30,32,38H,1,13-15,18,20-21H2,2-11H3/t22-,25+,27-,29-,30-,32?,36+/m0/s1
InChIKeyGBPLUQAJROHGQF-XGFAXYGLSA-N
XLogP8.49
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.99
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 58537136) is (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is GBPLUQAJROHGQF-XGFAXYGLSA-N. The full InChI is InChI=1S/C36H55NO6SSi/c1-12-14-25-32(43-45(10,11)34(4,5)6)22(2)15-13-18-36(9)30(42-36)20-27(24-16-17-28-26(19-24)37-23(3)44-28)41-31(39)21-29(38)35(7,8)33(25)40/h12,16-17,19,22,25,27,29-30,32,38H,1,13-15,18,20-21H2,2-11H3/t22-,25+,27-,29-,30-,32?,36+/m0/s1.
What are the key properties of (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 657.99 g/mol, XLogP of 8.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 58537136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).