[(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

C98H141N2O16P — CID 59392601

IUPAC[(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
SMILESC=CCOC1OC(COC2OC(COCc3ccccc3)C(OP(C)(=O)OCc3ccccc3)C(OCc3ccccc3)C2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C98H141N2O16P/c1-6-10-13-16-19-22-25-28-49-64-84(107-71-79-54-39-32-40-55-79)68-88(101)99-91-95(109-73-81-58-43-34-44-59-81)93(108-72-80-56-41-33-42-57-80)87(115-97(91)106-67-9-4)77-111-98-92(100-89(102)69-85(65-50-29-26-23-20-17-14-11-7-2)113-90(103)66-51-30-27-24-21-18-15-12-8-3)96(110-74-82-60-45-35-46-61-82)94(86(114-98)76-105-70-78-52-37-31-38-53-78)116-117(5,104)112-75-83-62-47-36-48-63-83/h9,31-48,52-63,84-87,91-98H,4,6-8,10-30,49-51,64-77H2,1-3,5H3,(H,99,101)(H,100,102)/t84-,85-,86?,87?,91?,92?,93?,94?,95?,96?,97?,98?,117?/m1/s1
InChIKeyRKHSFHXXLGEZCX-XSGUGUNZSA-N
MW1634.18 g/mol
LogP22.06
Rot. Bonds64

About [(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

[(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 (PubChem CID 59392601) has the molecular formula C98H141N2O16P and a molecular weight of 1634.18 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59392601
Molecular FormulaC98H141N2O16P
Molecular Weight1634.18 g/mol
Exact Mass1633.00
IUPAC Name[(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
SMILESC=CCOC1OC(COC2OC(COCc3ccccc3)C(OP(C)(=O)OCc3ccccc3)C(OCc3ccccc3)C2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C98H141N2O16P/c1-6-10-13-16-19-22-25-28-49-64-84(107-71-79-54-39-32-40-55-79)68-88(101)99-91-95(109-73-81-58-43-34-44-59-81)93(108-72-80-56-41-33-42-57-80)87(115-97(91)106-67-9-4)77-111-98-92(100-89(102)69-85(65-50-29-26-23-20-17-14-11-7-2)113-90(103)66-51-30-27-24-21-18-15-12-8-3)96(110-74-82-60-45-35-46-61-82)94(86(114-98)76-105-70-78-52-37-31-38-53-78)116-117(5,104)112-75-83-62-47-36-48-63-83/h9,31-48,52-63,84-87,91-98H,4,6-8,10-30,49-51,64-77H2,1-3,5H3,(H,99,101)(H,100,102)/t84-,85-,86?,87?,91?,92?,93?,94?,95?,96?,97?,98?,117?/m1/s1
InChIKeyRKHSFHXXLGEZCX-XSGUGUNZSA-N
XLogP22.06
TPSA203.10 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds64
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.18
LogP ≤ 522.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
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
[(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,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114803
(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,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
[(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
[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114798
[(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 87435807
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
CID 10582298
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC1OC(COC2OC(COCc3ccccc3)C(OP(C)(=O)OCc3ccccc3)C(OCc3ccccc3)C2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is RKHSFHXXLGEZCX-XSGUGUNZSA-N. The full InChI is InChI=1S/C98H141N2O16P/c1-6-10-13-16-19-22-25-28-49-64-84(107-71-79-54-39-32-40-55-79)68-88(101)99-91-95(109-73-81-58-43-34-44-59-81)93(108-72-80-56-41-33-42-57-80)87(115-97(91)106-67-9-4)77-111-98-92(100-89(102)69-85(65-50-29-26-23-20-17-14-11-7-2)113-90(103)66-51-30-27-24-21-18-15-12-8-3)96(110-74-82-60-45-35-46-61-82)94(86(114-98)76-105-70-78-52-37-31-38-53-78)116-117(5,104)112-75-83-62-47-36-48-63-83/h9,31-48,52-63,84-87,91-98H,4,6-8,10-30,49-51,64-77H2,1-3,5H3,(H,99,101)(H,100,102)/t84-,85-,86?,87?,91?,92?,93?,94?,95?,96?,97?,98?,117?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1634.18 g/mol, XLogP of 22.06, 64 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59392601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).