2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate

C69H92Cl3F3N2O14 — CID 102515693

IUPAC2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate
SMILESC=CCOC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCC=C)[C@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc3ccc(C(F)(F)F)cc3)[C@@H](O)[C@@H]2OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C69H92Cl3F3N2O14/c1-5-8-9-10-11-12-13-14-15-16-17-18-25-30-55(84-42-51-31-35-53(36-32-51)69(73,74)75)41-58(78)76-59-61(79)62(85-43-49-26-21-19-22-27-49)57(91-65(59)83-40-7-3)47-88-66-60(77-67(80)89-48-68(70,71)72)64(87-45-52-33-37-54(81-4)38-34-52)63(56(90-66)46-82-39-6-2)86-44-50-28-23-20-24-29-50/h6-7,19-24,26-29,31-38,55-57,59-66,79H,2-3,5,8-18,25,30,39-48H2,1,4H3,(H,76,78)(H,77,80)/t55-,56-,57-,59-,60-,61-,62-,63-,64-,65+,66-/m1/s1
InChIKeyHIQLFCYVHPVJIE-DJMZYWGGSA-N
MW1336.85 g/mol
LogP14.41
Rot. Bonds42

About 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate (PubChem CID 102515693) has the molecular formula C69H92Cl3F3N2O14 and a molecular weight of 1336.85 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate
PubChem CID102515693
Molecular FormulaC69H92Cl3F3N2O14
Molecular Weight1336.85 g/mol
Exact Mass1334.56
IUPAC Name2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate
SMILESC=CCOC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCC=C)[C@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc3ccc(C(F)(F)F)cc3)[C@@H](O)[C@@H]2OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C69H92Cl3F3N2O14/c1-5-8-9-10-11-12-13-14-15-16-17-18-25-30-55(84-42-51-31-35-53(36-32-51)69(73,74)75)41-58(78)76-59-61(79)62(85-43-49-26-21-19-22-27-49)57(91-65(59)83-40-7-3)47-88-66-60(77-67(80)89-48-68(70,71)72)64(87-45-52-33-37-54(81-4)38-34-52)63(56(90-66)46-82-39-6-2)86-44-50-28-23-20-24-29-50/h6-7,19-24,26-29,31-38,55-57,59-66,79H,2-3,5,8-18,25,30,39-48H2,1,4H3,(H,76,78)(H,77,80)/t55-,56-,57-,59-,60-,61-,62-,63-,64-,65+,66-/m1/s1
InChIKeyHIQLFCYVHPVJIE-DJMZYWGGSA-N
XLogP14.41
TPSA179.96 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.85
LogP ≤ 514.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 23628790
(3R)-N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 23628539
2,2,2-trichloroethyl N-[2-[[3,4-bis(phenylmethoxy)-5-(3-phenylmethoxytetradecanoylamino)-6-prop-2-enoxyoxan-2-yl]methoxy]-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 162976944
(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 11182019
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-[(4-methoxyphenyl)methoxy]decoxy]-2-prop-2-enoxyoxan-3-yl]carbamate
CID 139983493
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11469035
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 139836759
[(2R,3S,4R,5R,6S)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-amino-2-phenyl-8-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11297915
[(3R)-1-[[2-[[3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-5-[methyl(phenylmethoxy)phosphoryl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 59392601
benzyl (2R,4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-[(3R)-3-octadecanoyloxyoctadecanoyl]-3-phenylmethoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 102515691
benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
CID 90869663
[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,6-bis(phenylmethoxy)-4-prop-2-enoxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]-5-hydroxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87368867

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate (CID 102515693) is 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate is C=CCOC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCC=C)[C@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc3ccc(C(F)(F)F)cc3)[C@@H](O)[C@@H]2OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate?
The InChIKey is HIQLFCYVHPVJIE-DJMZYWGGSA-N. The full InChI is InChI=1S/C69H92Cl3F3N2O14/c1-5-8-9-10-11-12-13-14-15-16-17-18-25-30-55(84-42-51-31-35-53(36-32-51)69(73,74)75)41-58(78)76-59-61(79)62(85-43-49-26-21-19-22-27-49)57(91-65(59)83-40-7-3)47-88-66-60(77-67(80)89-48-68(70,71)72)64(87-45-52-33-37-54(81-4)38-34-52)63(56(90-66)46-82-39-6-2)86-44-50-28-23-20-24-29-50/h6-7,19-24,26-29,31-38,55-57,59-66,79H,2-3,5,8-18,25,30,39-48H2,1,4H3,(H,76,78)(H,77,80)/t55-,56-,57-,59-,60-,61-,62-,63-,64-,65+,66-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate has a molecular weight of 1336.85 g/mol, XLogP of 14.41, 42 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 102515693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).