benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

C30H43F3N4O15 — CID 58372910

About benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (PubChem CID 58372910) has the molecular formula C30H43F3N4O15 and a molecular weight of 756.68 g/mol. Its IUPAC name is benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
• PubChem CID: 58372910
• Molecular Formula: C30H43F3N4O15
• Molecular Weight: 756.68 g/mol
• Exact Mass: 756.27
• IUPAC Name: benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
• SMILES: CC(=O)NC1C[C@@H](N)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](NC(=O)C(F)(F)F)C2O)C(O)[C@H]1O[C@@H]1OC(CNC(=O)OCc2ccccc2)[C@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C30H43F3N4O15/c1-11(39)36-14-7-13(34)24(51-26-20(42)17(18(40)16(9-38)50-26)37-28(46)30(31,32)33)23(45)25(14)52-27-22(44)21(43)19(41)15(49-27)8-35-29(47)48-10-12-5-3-2-4-6-12/h2-6,13-27,38,40-45H,7-10,34H2,1H3,(H,35,47)(H,36,39)(H,37,46)/t13-,14?,15?,16?,17+,18-,19+,20?,21?,22-,23?,24+,25+,26-,27+/m1/s1
• InChIKey: RMEJDKGEINVJQQ-VEVDHSSKSA-N
• XLogP: -4.43
• TPSA: 301.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.68
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (CID 58372910) is benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is CC(=O)NC1C[C@@H](N)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](NC(=O)C(F)(F)F)C2O)C(O)[C@H]1O[C@@H]1OC(CNC(=O)OCc2ccccc2)[C@H](O)C(O)[C@H]1O.

What is the InChIKey of benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The InChIKey is RMEJDKGEINVJQQ-VEVDHSSKSA-N. The full InChI is InChI=1S/C30H43F3N4O15/c1-11(39)36-14-7-13(34)24(51-26-20(42)17(18(40)16(9-38)50-26)37-28(46)30(31,32)33)23(45)25(14)52-27-22(44)21(43)19(41)15(49-27)8-35-29(47)48-10-12-5-3-2-4-6-12/h2-6,13-27,38,40-45H,7-10,34H2,1H3,(H,35,47)(H,36,39)(H,37,46)/t13-,14?,15?,16?,17+,18-,19+,20?,21?,22-,23?,24+,25+,26-,27+/m1/s1.

What are the key properties of benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate has a molecular weight of 756.68 g/mol, XLogP of -4.43, 11 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(3R,5R,6S)-6-[(1S,3S,4R)-6-acetamido-4-amino-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is sourced from PubChem (CID 58372910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).