[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate

C55H83NO9Si — CID 88607862

IUPAC[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCc1ccccc1)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C55H83NO9Si/c1-7-8-9-10-11-12-13-14-24-37-46(63-49(58)38-27-25-33-43-29-18-15-19-30-43)40-48(57)56-51-53(65-50(59)39-28-26-34-44-31-20-16-21-32-44)52(60)47(42-62-66(5,6)55(2,3)4)64-54(51)61-41-45-35-22-17-23-36-45/h15-23,29-32,35-36,46-47,51-54,60H,7-14,24-28,33-34,37-42H2,1-6H3,(H,56,57)/t46-,47+,51+,52+,53+,54+/m0/s1
InChIKeyHPHJVRNRCKGXNK-VUYCWUIASA-N
MW930.35 g/mol
LogP11.76
Rot. Bonds31

About [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate

[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate (PubChem CID 88607862) has the molecular formula C55H83NO9Si and a molecular weight of 930.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate
PubChem CID88607862
Molecular FormulaC55H83NO9Si
Molecular Weight930.35 g/mol
Exact Mass929.58
IUPAC Name[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCc1ccccc1)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C55H83NO9Si/c1-7-8-9-10-11-12-13-14-24-37-46(63-49(58)38-27-25-33-43-29-18-15-19-30-43)40-48(57)56-51-53(65-50(59)39-28-26-34-44-31-20-16-21-32-44)52(60)47(42-62-66(5,6)55(2,3)4)64-54(51)61-41-45-35-22-17-23-36-45/h15-23,29-32,35-36,46-47,51-54,60H,7-14,24-28,33-34,37-42H2,1-6H3,(H,56,57)/t46-,47+,51+,52+,53+,54+/m0/s1
InChIKeyHPHJVRNRCKGXNK-VUYCWUIASA-N
XLogP11.76
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.35
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 88607646
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 54281383
[(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
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 91470926
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 54064407
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-[(Z)-10-phenyldec-7-enoyl]oxytetradecanoyl]amino]-6-phenylmethoxyoxan-4-yl] (Z)-10-phenyldec-7-enoate
CID 88607843
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3S)-3-(9-naphthalen-1-ylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-naphthalen-1-ylnonanoate
CID 56622858
[(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate
CID 173303627
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-(4-phenylbutanoyloxy)tetradecanoyl]amino]-3-sulfooxyoxan-4-yl] 4-phenylbutanoate
CID 54135870
[(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
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid
CID 162525080
[(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)-2,4-dioxo-3-undecylheptadecanoate
CID 88525449

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate (CID 88607862) is [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate is CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCc1ccccc1)OC(=O)CCCCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate?
The InChIKey is HPHJVRNRCKGXNK-VUYCWUIASA-N. The full InChI is InChI=1S/C55H83NO9Si/c1-7-8-9-10-11-12-13-14-24-37-46(63-49(58)38-27-25-33-43-29-18-15-19-30-43)40-48(57)56-51-53(65-50(59)39-28-26-34-44-31-20-16-21-32-44)52(60)47(42-62-66(5,6)55(2,3)4)64-54(51)61-41-45-35-22-17-23-36-45/h15-23,29-32,35-36,46-47,51-54,60H,7-14,24-28,33-34,37-42H2,1-6H3,(H,56,57)/t46-,47+,51+,52+,53+,54+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate?
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate has a molecular weight of 930.35 g/mol, XLogP of 11.76, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate is sourced from PubChem (CID 88607862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).