[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 25258997) has the molecular formula C64H72Cl3NO18 and a molecular weight of 1249.63 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name	[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID	25258997
Molecular Formula	C64H72Cl3NO18
Molecular Weight	1249.63 g/mol
Exact Mass	1247.38
IUPAC Name	[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
SMILES	C=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChI	InChI=1S/C64H72Cl3NO18/c1-6-32-74-61-59(86-60-51(68-63(72)64(65,66)67)55(82-43(5)71)54(81-42(4)70)50(83-60)39-75-41(3)69)57(52(40(2)80-61)76-34-45-24-14-8-15-25-45)85-62-58(79-37-48-30-20-11-21-31-48)56(78-36-47-28-18-10-19-29-47)53(77-35-46-26-16-9-17-27-46)49(84-62)38-73-33-44-22-12-7-13-23-44/h6-31,40,49-62H,1,32-39H2,2-5H3,(H,68,72)/t40-,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59+,60-,61+,62+/m0/s1
InChIKey	GCNUQWHVPXZCQI-YOIYZODZSA-N
XLogP	8.99
TPSA	209.53 Å²
H-Bond Donors	1
H-Bond Acceptors	18
Rotatable Bonds	28
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.63
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate (CID 25258997) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate is C=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The InChIKey is GCNUQWHVPXZCQI-YOIYZODZSA-N. The full InChI is InChI=1S/C64H72Cl3NO18/c1-6-32-74-61-59(86-60-51(68-63(72)64(65,66)67)55(82-43(5)71)54(81-42(4)70)50(83-60)39-75-41(3)69)57(52(40(2)80-61)76-34-45-24-14-8-15-25-45)85-62-58(79-37-48-30-20-11-21-31-48)56(78-36-47-28-18-10-19-29-47)53(77-35-46-26-16-9-17-27-46)49(84-62)38-73-33-44-22-12-7-13-23-44/h6-31,40,49-62H,1,32-39H2,2-5H3,(H,68,72)/t40-,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59+,60-,61+,62+/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 25258997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).