[(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate

C36H40N2O9 — CID 101434834

IUPAC[(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](N(C(C)=O)C(=O)N2CCCC2)[C@H]1OC(C)=O
InChIInChI=1S/C36H40N2O9/c1-24(39)38(35(43)37-21-13-14-22-37)34-33(46-26(3)41)32(45-25(2)40)31(42)30(47-34)23-44-36(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-34,42H,13-14,21-23H2,1-3H3/t30-,31-,32+,33+,34+/m1/s1
InChIKeyJNHMVFXIWOSKDC-ZOHVZMGWSA-N
MW644.72 g/mol
LogP4.01
Rot. Bonds9

About [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate

[(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate (PubChem CID 101434834) has the molecular formula C36H40N2O9 and a molecular weight of 644.72 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
PubChem CID101434834
Molecular FormulaC36H40N2O9
Molecular Weight644.72 g/mol
Exact Mass644.27
IUPAC Name[(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](N(C(C)=O)C(=O)N2CCCC2)[C@H]1OC(C)=O
InChIInChI=1S/C36H40N2O9/c1-24(39)38(35(43)37-21-13-14-22-37)34-33(46-26(3)41)32(45-25(2)40)31(42)30(47-34)23-44-36(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-34,42H,13-14,21-23H2,1-3H3/t30-,31-,32+,33+,34+/m1/s1
InChIKeyJNHMVFXIWOSKDC-ZOHVZMGWSA-N
XLogP4.01
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.72
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
CID 171126482
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(3S)-3-acetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171125559
[(2R,3S)-5-acetyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 102461653
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 171127039
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 100962638
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
[3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 540714

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate (CID 101434834) is [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](N(C(C)=O)C(=O)N2CCCC2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate?
The InChIKey is JNHMVFXIWOSKDC-ZOHVZMGWSA-N. The full InChI is InChI=1S/C36H40N2O9/c1-24(39)38(35(43)37-21-13-14-22-37)34-33(46-26(3)41)32(45-25(2)40)31(42)30(47-34)23-44-36(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-34,42H,13-14,21-23H2,1-3H3/t30-,31-,32+,33+,34+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate?
[(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate has a molecular weight of 644.72 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 101434834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).