2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate

C50H54Cl3NO12S — CID 101216505

IUPAC2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
SMILESCc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3O)[C@H](O)[C@]2(O)NC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C50H54Cl3NO12S/c1-33-22-24-38(25-23-33)67-47-50(58,54-48(57)63-32-49(51,52)53)45(56)43(40(65-47)31-60-27-35-16-8-3-9-17-35)66-46-41(55)44(62-29-37-20-12-5-13-21-37)42(61-28-36-18-10-4-11-19-36)39(64-46)30-59-26-34-14-6-2-7-15-34/h2-25,39-47,55-56,58H,26-32H2,1H3,(H,54,57)/t39-,40-,41-,42+,43-,44-,45+,46+,47+,50-/m1/s1
InChIKeyCVBXVNZIIBATJP-FUAIYBORSA-N
MW999.40 g/mol
LogP8.03
Rot. Bonds20

About 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate (PubChem CID 101216505) has the molecular formula C50H54Cl3NO12S and a molecular weight of 999.40 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
PubChem CID101216505
Molecular FormulaC50H54Cl3NO12S
Molecular Weight999.40 g/mol
Exact Mass997.24
IUPAC Name2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
SMILESCc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3O)[C@H](O)[C@]2(O)NC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C50H54Cl3NO12S/c1-33-22-24-38(25-23-33)67-47-50(58,54-48(57)63-32-49(51,52)53)45(56)43(40(65-47)31-60-27-35-16-8-3-9-17-35)66-46-41(55)44(62-29-37-20-12-5-13-21-37)42(61-28-36-18-10-4-11-19-36)39(64-46)30-59-26-34-14-6-2-7-15-34/h2-25,39-47,55-56,58H,26-32H2,1H3,(H,54,57)/t39-,40-,41-,42+,43-,44-,45+,46+,47+,50-/m1/s1
InChIKeyCVBXVNZIIBATJP-FUAIYBORSA-N
XLogP8.03
TPSA163.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.40
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 101231970
2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
CID 102322591
[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
CID 11114616
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
(2R,4S,5R)-2-[(2R,4R,5R)-2-[(2R,4R,5R)-2-[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 140511309
(2S,4R,5S)-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 146034547
(2R,4S,5R)-2-[(2R,4R,5S)-2-[(2R,4R,5R)-2-[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 91367785
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 100950357
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate (CID 101216505) is 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate is Cc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3O)[C@H](O)[C@]2(O)NC(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate?
The InChIKey is CVBXVNZIIBATJP-FUAIYBORSA-N. The full InChI is InChI=1S/C50H54Cl3NO12S/c1-33-22-24-38(25-23-33)67-47-50(58,54-48(57)63-32-49(51,52)53)45(56)43(40(65-47)31-60-27-35-16-8-3-9-17-35)66-46-41(55)44(62-29-37-20-12-5-13-21-37)42(61-28-36-18-10-4-11-19-36)39(64-46)30-59-26-34-14-6-2-7-15-34/h2-25,39-47,55-56,58H,26-32H2,1H3,(H,54,57)/t39-,40-,41-,42+,43-,44-,45+,46+,47+,50-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate has a molecular weight of 999.40 g/mol, XLogP of 8.03, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 101216505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).