2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate

C56H92FN3O18Si — CID 140796038

IUPAC2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate
SMILESCC1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](NC(=O)NCCCF)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)OCC[Si](C)(C)C)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2
InChIInChI=1S/C56H92FN3O18Si/c1-35-21-18-16-14-12-10-8-9-11-13-15-17-19-22-42(77-53-52(70)49(51(69)38(4)76-53)60-55(72)74-27-28-79(5,6)7)32-46-48(59-54(71)58-26-20-25-57)45(66)34-56(73,78-46)33-41(63)30-44(65)43(64)24-23-39(61)29-40(62)31-47(67)75-37(3)36(2)50(35)68/h8-19,21-22,35-46,48-53,61-66,68-70,73H,20,23-34H2,1-7H3,(H,60,72)(H2,58,59,71)/b9-8+,12-10+,13-11+,16-14+,17-15+,21-18+,22-19+/t35-,36-,37?,38+,39+,40+,41-,42-,43+,44+,45-,46-,48+,49-,50+,51+,52-,53-,56+/m0/s1
InChIKeyJPLPJUFBPHGAIO-NIXJOBIBSA-N
MW1142.44 g/mol
LogP3.14
Rot. Bonds10

About 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate

2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate (PubChem CID 140796038) has the molecular formula C56H92FN3O18Si and a molecular weight of 1142.44 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate
PubChem CID140796038
Molecular FormulaC56H92FN3O18Si
Molecular Weight1142.44 g/mol
Exact Mass1141.61
IUPAC Name2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate
SMILESCC1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](NC(=O)NCCCF)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)OCC[Si](C)(C)C)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2
InChIInChI=1S/C56H92FN3O18Si/c1-35-21-18-16-14-12-10-8-9-11-13-15-17-19-22-42(77-53-52(70)49(51(69)38(4)76-53)60-55(72)74-27-28-79(5,6)7)32-46-48(59-54(71)58-26-20-25-57)45(66)34-56(73,78-46)33-41(63)30-44(65)43(64)24-23-39(61)29-40(62)31-47(67)75-37(3)36(2)50(35)68/h8-19,21-22,35-46,48-53,61-66,68-70,73H,20,23-34H2,1-7H3,(H,60,72)(H2,58,59,71)/b9-8+,12-10+,13-11+,16-14+,17-15+,21-18+,22-19+/t35-,36-,37?,38+,39+,40+,41-,42-,43+,44+,45-,46-,48+,49-,50+,51+,52-,53-,56+/m0/s1
InChIKeyJPLPJUFBPHGAIO-NIXJOBIBSA-N
XLogP3.14
TPSA335.75 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.44
LogP ≤ 53.14
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate (CID 140796038) is 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate is CC1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](NC(=O)NCCCF)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)OCC[Si](C)(C)C)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2.
What is the InChIKey of 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?
The InChIKey is JPLPJUFBPHGAIO-NIXJOBIBSA-N. The full InChI is InChI=1S/C56H92FN3O18Si/c1-35-21-18-16-14-12-10-8-9-11-13-15-17-19-22-42(77-53-52(70)49(51(69)38(4)76-53)60-55(72)74-27-28-79(5,6)7)32-46-48(59-54(71)58-26-20-25-57)45(66)34-56(73,78-46)33-41(63)30-44(65)43(64)24-23-39(61)29-40(62)31-47(67)75-37(3)36(2)50(35)68/h8-19,21-22,35-46,48-53,61-66,68-70,73H,20,23-34H2,1-7H3,(H,60,72)(H2,58,59,71)/b9-8+,12-10+,13-11+,16-14+,17-15+,21-18+,22-19+/t35-,36-,37?,38+,39+,40+,41-,42-,43+,44+,45-,46-,48+,49-,50+,51+,52-,53-,56+/m0/s1.
What are the key properties of 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate?
2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate has a molecular weight of 1142.44 g/mol, XLogP of 3.14, 10 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-33-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]carbamate is sourced from PubChem (CID 140796038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).