[(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

C35H56O9SSi2 — CID 11814532

IUPAC[(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3SC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C
InChIInChI=1S/C35H56O9SSi2/c1-12-46(13-2,14-3)43-24-18-25-34(20-45-25,41-22(8)36)28-30-35(42-31(39)40-30)19-23(37)21(7)26(32(35,9)10)27(29(38)33(24,28)11)44-47(15-4,16-5)17-6/h24-25,27-28,30H,12-20H2,1-11H3/t24-,25+,27+,28-,30-,33+,34-,35+/m0/s1
InChIKeyCTVOYTWVFAZBPX-DMOTUGQFSA-N
MW709.06 g/mol
LogP7.38
Rot. Bonds11

About [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

[(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (PubChem CID 11814532) has the molecular formula C35H56O9SSi2 and a molecular weight of 709.06 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
PubChem CID11814532
Molecular FormulaC35H56O9SSi2
Molecular Weight709.06 g/mol
Exact Mass708.32
IUPAC Name[(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3SC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C
InChIInChI=1S/C35H56O9SSi2/c1-12-46(13-2,14-3)43-24-18-25-34(20-45-25,41-22(8)36)28-30-35(42-31(39)40-30)19-23(37)21(7)26(32(35,9)10)27(29(38)33(24,28)11)44-47(15-4,16-5)17-6/h24-25,27-28,30H,12-20H2,1-11H3/t24-,25+,27+,28-,30-,33+,34-,35+/m0/s1
InChIKeyCTVOYTWVFAZBPX-DMOTUGQFSA-N
XLogP7.38
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.06
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (CID 11814532) is [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.
What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is CC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3SC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C.
What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The InChIKey is CTVOYTWVFAZBPX-DMOTUGQFSA-N. The full InChI is InChI=1S/C35H56O9SSi2/c1-12-46(13-2,14-3)43-24-18-25-34(20-45-25,41-22(8)36)28-30-35(42-31(39)40-30)19-23(37)21(7)26(32(35,9)10)27(29(38)33(24,28)11)44-47(15-4,16-5)17-6/h24-25,27-28,30H,12-20H2,1-11H3/t24-,25+,27+,28-,30-,33+,34-,35+/m0/s1.
What are the key properties of [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
[(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate has a molecular weight of 709.06 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,10R,12S,13S,15R)-13,17,20,20-tetramethyl-3,14,18-trioxo-12,15-bis(triethylsilyloxy)-2,4-dioxa-9-thiapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is sourced from PubChem (CID 11814532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).