[(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

C75H97Cl3N2O15 — CID 23628790

IUPAC[(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
SMILESC=CCOC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCC=C)[C@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C75H97Cl3N2O15/c1-4-7-8-9-10-11-12-13-14-15-16-17-33-44-61(86-48-56-34-23-18-24-35-56)47-64(81)79-65-69(89-51-59-40-29-21-30-41-59)67(87-49-57-36-25-19-26-37-57)62(94-71(65)84-45-5-2)53-91-72-66(80-73(82)93-55-75(76,77)78)70(90-52-60-42-31-22-32-43-60)68(88-50-58-38-27-20-28-39-58)63(95-72)54-92-74(83)85-46-6-3/h5-6,18-32,34-43,61-63,65-72H,2-4,7-17,33,44-55H2,1H3,(H,79,81)(H,80,82)/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72-/m1/s1
InChIKeyQCFVAJKDSCNTPY-MVUCTEPHSA-N
MW1372.96 g/mol
LogP15.74
Rot. Bonds44

About [(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

[(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 (PubChem CID 23628790) has the molecular formula C75H97Cl3N2O15 and a molecular weight of 1372.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23628790
Molecular FormulaC75H97Cl3N2O15
Molecular Weight1372.96 g/mol
Exact Mass1370.60
IUPAC Name[(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
SMILESC=CCOC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCC=C)[C@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C75H97Cl3N2O15/c1-4-7-8-9-10-11-12-13-14-15-16-17-33-44-61(86-48-56-34-23-18-24-35-56)47-64(81)79-65-69(89-51-59-40-29-21-30-41-59)67(87-49-57-36-25-19-26-37-57)62(94-71(65)84-45-5-2)53-91-72-66(80-73(82)93-55-75(76,77)78)70(90-52-60-42-31-22-32-43-60)68(88-50-58-38-27-20-28-39-58)63(95-72)54-92-74(83)85-46-6-3/h5-6,18-32,34-43,61-63,65-72H,2-4,7-17,33,44-55H2,1H3,(H,79,81)(H,80,82)/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72-/m1/s1
InChIKeyQCFVAJKDSCNTPY-MVUCTEPHSA-N
XLogP15.74
TPSA186.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.96
LogP ≤ 515.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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 [(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 with MolForge

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Related Compounds

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
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
(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)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 139836759
[(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
[(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
(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-[(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
[(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
[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3R)-3-methoxydecoxy]-6-prop-1-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 139901853
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCC=C)[C@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is QCFVAJKDSCNTPY-MVUCTEPHSA-N. The full InChI is InChI=1S/C75H97Cl3N2O15/c1-4-7-8-9-10-11-12-13-14-15-16-17-33-44-61(86-48-56-34-23-18-24-35-56)47-64(81)79-65-69(89-51-59-40-29-21-30-41-59)67(87-49-57-36-25-19-26-37-57)62(94-71(65)84-45-5-2)53-91-72-66(80-73(82)93-55-75(76,77)78)70(90-52-60-42-31-22-32-43-60)68(88-50-58-38-27-20-28-39-58)63(95-72)54-92-74(83)85-46-6-3/h5-6,18-32,34-43,61-63,65-72H,2-4,7-17,33,44-55H2,1H3,(H,79,81)(H,80,82)/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1372.96 g/mol, XLogP of 15.74, 44 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23628790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).