2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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

C57H94FN3O18Si — CID 140796037

About 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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 140796037) has the molecular formula C57H94FN3O18Si and a molecular weight of 1156.47 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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 Name: 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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: 140796037
• Molecular Formula: C57H94FN3O18Si
• Molecular Weight: 1156.47 g/mol
• Exact Mass: 1155.63
• IUPAC Name: 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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
• SMILES: CO[C@]12C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=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@H](O1)[C@H](NC(=O)NCCCF)[C@@H](O)C2
• InChI: InChI=1S/C57H94FN3O18Si/c1-36-22-19-17-15-13-11-9-10-12-14-16-18-20-23-43(78-54-53(71)50(52(70)39(4)77-54)61-56(73)75-28-29-80(6,7)8)33-47-49(60-55(72)59-27-21-26-58)46(67)35-57(74-5,79-47)34-42(64)31-45(66)44(65)25-24-40(62)30-41(63)32-48(68)76-38(3)37(2)51(36)69/h9-20,22-23,36-47,49-54,62-67,69-71H,21,24-35H2,1-8H3,(H,61,73)(H2,59,60,72)/b10-9+,13-11+,14-12+,17-15+,18-16+,22-19+,23-20+/t36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47-,49+,50-,51+,52+,53-,54-,57+/m0/s1
• InChIKey: HVUGYYBYIVUMIV-UWENAISNSA-N
• XLogP: 3.80
• TPSA: 324.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.47
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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 140796037) is 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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 CO[C@]12C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=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@H](O1)[C@H](NC(=O)NCCCF)[C@@H](O)C2.

What is the InChIKey of 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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 HVUGYYBYIVUMIV-UWENAISNSA-N. The full InChI is InChI=1S/C57H94FN3O18Si/c1-36-22-19-17-15-13-11-9-10-12-14-16-18-20-23-43(78-54-53(71)50(52(70)39(4)77-54)61-56(73)75-28-29-80(6,7)8)33-47-49(60-55(72)59-27-21-26-58)46(67)35-57(74-5,79-47)34-42(64)31-45(66)44(65)25-24-40(62)30-41(63)32-48(68)76-38(3)37(2)51(36)69/h9-20,22-23,36-47,49-54,62-67,69-71H,21,24-35H2,1-8H3,(H,61,73)(H2,59,60,72)/b10-9+,13-11+,14-12+,17-15+,18-16+,22-19+,23-20+/t36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47-,49+,50-,51+,52+,53-,54-,57+/m0/s1.

What are the key properties of 2-trimethylsilylethyl N-[(2R,3S,4S,5S,6R)-2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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 1156.47 g/mol, XLogP of 3.80, 11 rotatable bonds, 12 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,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-36-(3-fluoropropylcarbamoylamino)-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-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 140796037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).