2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C75H82Cl3NO16 — CID 11040554

IUPAC2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H](OCc2ccccc2)[C@@H]1OCC=C
InChIInChI=1S/C75H82Cl3NO16/c1-3-40-84-70-69(90-48-58-38-24-11-25-39-58)66(95-71-62(79-74(81)75(76,77)78)67(88-46-56-34-20-9-21-35-56)64(86-44-54-30-16-7-17-31-54)59(92-71)49-82-42-52-26-12-5-13-27-52)61(94-73(70)85-41-4-2)51-91-72-63(80)68(89-47-57-36-22-10-23-37-57)65(87-45-55-32-18-8-19-33-55)60(93-72)50-83-43-53-28-14-6-15-29-53/h3-39,59-73,80H,1-2,40-51H2,(H,79,81)/t59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73+/m1/s1
InChIKeyZZFOHNXPPCZLJN-YQSLBWJHSA-N
MW1359.83 g/mol
LogP11.91
Rot. Bonds35

About 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 11040554) has the molecular formula C75H82Cl3NO16 and a molecular weight of 1359.83 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID11040554
Molecular FormulaC75H82Cl3NO16
Molecular Weight1359.83 g/mol
Exact Mass1357.47
IUPAC Name2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H](OCc2ccccc2)[C@@H]1OCC=C
InChIInChI=1S/C75H82Cl3NO16/c1-3-40-84-70-69(90-48-58-38-24-11-25-39-58)66(95-71-62(79-74(81)75(76,77)78)67(88-46-56-34-20-9-21-35-56)64(86-44-54-30-16-7-17-31-54)59(92-71)49-82-42-52-26-12-5-13-27-52)61(94-73(70)85-41-4-2)51-91-72-63(80)68(89-47-57-36-22-10-23-37-57)65(87-45-55-32-18-8-19-33-55)60(93-72)50-83-43-53-28-14-6-15-29-53/h3-39,59-73,80H,1-2,40-51H2,(H,79,81)/t59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73+/m1/s1
InChIKeyZZFOHNXPPCZLJN-YQSLBWJHSA-N
XLogP11.91
TPSA178.55 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.83
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11040563
(2S,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11263097
(5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-ol
CID 134865887
[(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
(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11513699
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 11804008
benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 71763527
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
N-[(4aR,6S,7R,8R,8aS)-8-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2-dimethyl-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 25260357
N-[(2S,3R,4R,5S,6R)-5-[[(2S,4aR,6S,7R,8R,8aR)-2-phenyl-8-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
CID 53376186
N-[(2S,3S,4R,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-3-yl]acetamide
CID 102388063
2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 71762848

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 11040554) is 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is C=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H](OCc2ccccc2)[C@@H]1OCC=C.
What is the InChIKey of 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is ZZFOHNXPPCZLJN-YQSLBWJHSA-N. The full InChI is InChI=1S/C75H82Cl3NO16/c1-3-40-84-70-69(90-48-58-38-24-11-25-39-58)66(95-71-62(79-74(81)75(76,77)78)67(88-46-56-34-20-9-21-35-56)64(86-44-54-30-16-7-17-31-54)59(92-71)49-82-42-52-26-12-5-13-27-52)61(94-73(70)85-41-4-2)51-91-72-63(80)68(89-47-57-36-22-10-23-37-57)65(87-45-55-32-18-8-19-33-55)60(93-72)50-83-43-53-28-14-6-15-29-53/h3-39,59-73,80H,1-2,40-51H2,(H,79,81)/t59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 1359.83 g/mol, XLogP of 11.91, 35 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 11040554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).