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

C81H98Cl3N2O16P — CID 162976944

IUPAC2,2,2-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
SMILESC=CCOC1OC(COC2OC(COCc3ccccc3)C(OP(=O)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccccc3)C2NC(=O)OCC(Cl)(Cl)Cl)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(=O)CC(CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C81H98Cl3N2O16P/c1-3-5-6-7-8-9-10-11-33-48-68(92-52-62-36-21-13-22-37-62)50-71(87)85-72-76(94-54-64-40-25-15-26-41-64)74(93-53-63-38-23-14-24-39-63)70(101-78(72)91-49-4-2)59-96-79-73(86-80(88)97-60-81(82,83)84)77(95-55-65-42-27-16-28-43-65)75(69(100-79)58-90-51-61-34-19-12-20-35-61)102-103(89,98-56-66-44-29-17-30-45-66)99-57-67-46-31-18-32-47-67/h4,12-32,34-47,68-70,72-79H,2-3,5-11,33,48-60H2,1H3,(H,85,87)(H,86,88)
InChIKeyHQPFJZUDSKEPAO-UHFFFAOYSA-N
MW1493.01 g/mol
LogP17.40
Rot. Bonds45

About 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

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 (PubChem CID 162976944) has the molecular formula C81H98Cl3N2O16P and a molecular weight of 1493.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-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
PubChem CID162976944
Molecular FormulaC81H98Cl3N2O16P
Molecular Weight1493.01 g/mol
Exact Mass1490.57
IUPAC Name2,2,2-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
SMILESC=CCOC1OC(COC2OC(COCc3ccccc3)C(OP(=O)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccccc3)C2NC(=O)OCC(Cl)(Cl)Cl)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(=O)CC(CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C81H98Cl3N2O16P/c1-3-5-6-7-8-9-10-11-33-48-68(92-52-62-36-21-13-22-37-62)50-71(87)85-72-76(94-54-64-40-25-15-26-41-64)74(93-53-63-38-23-14-24-39-63)70(101-78(72)91-49-4-2)59-96-79-73(86-80(88)97-60-81(82,83)84)77(95-55-65-42-27-16-28-43-65)75(69(100-79)58-90-51-61-34-19-12-20-35-61)102-103(89,98-56-66-44-29-17-30-45-66)99-57-67-46-31-18-32-47-67/h4,12-32,34-47,68-70,72-79H,2-3,5-11,33,48-60H2,1H3,(H,85,87)(H,86,88)
InChIKeyHQPFJZUDSKEPAO-UHFFFAOYSA-N
XLogP17.40
TPSA195.26 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.01
LogP ≤ 517.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 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
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67538595
[(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
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
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
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 23556671
(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
[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3S)-3-phenylmethoxytetradecanoate
CID 11007297
[(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
[(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 23556668
[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 11468359
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC1OC(COC2OC(COCc3ccccc3)C(OP(=O)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccccc3)C2NC(=O)OCC(Cl)(Cl)Cl)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(=O)CC(CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HQPFJZUDSKEPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H98Cl3N2O16P/c1-3-5-6-7-8-9-10-11-33-48-68(92-52-62-36-21-13-22-37-62)50-71(87)85-72-76(94-54-64-40-25-15-26-41-64)74(93-53-63-38-23-14-24-39-63)70(101-78(72)91-49-4-2)59-96-79-73(86-80(88)97-60-81(82,83)84)77(95-55-65-42-27-16-28-43-65)75(69(100-79)58-90-51-61-34-19-12-20-35-61)102-103(89,98-56-66-44-29-17-30-45-66)99-57-67-46-31-18-32-47-67/h4,12-32,34-47,68-70,72-79H,2-3,5-11,33,48-60H2,1H3,(H,85,87)(H,86,88).
What are the key properties of 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?
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 has a molecular weight of 1493.01 g/mol, XLogP of 17.40, 45 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162976944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).