[(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

C58H79NO9 — CID 54064407

IUPAC[(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
SMILESO=C(C[C@@H](CCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C58H79NO9/c60-44-51-56(64)57(68-54(63)42-28-8-4-2-6-16-30-47-34-20-12-21-35-47)55(58(67-51)65-45-49-38-24-14-25-39-49)59-52(61)43-50(40-26-10-9-17-31-48-36-22-13-23-37-48)66-53(62)41-27-7-3-1-5-15-29-46-32-18-11-19-33-46/h11-14,18-25,32-39,50-51,55-58,60,64H,1-10,15-17,26-31,40-45H2,(H,59,61)/t50-,51-,55-,56-,57-,58-/m1/s1
InChIKeyMBYCORHLIIEUTO-UKMBMDMOSA-N
MW934.27 g/mol
LogP11.12
Rot. Bonds34

About [(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

[(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 (PubChem CID 54064407) has the molecular formula C58H79NO9 and a molecular weight of 934.27 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54064407
Molecular FormulaC58H79NO9
Molecular Weight934.27 g/mol
Exact Mass933.58
IUPAC Name[(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
SMILESO=C(C[C@@H](CCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C58H79NO9/c60-44-51-56(64)57(68-54(63)42-28-8-4-2-6-16-30-47-34-20-12-21-35-47)55(58(67-51)65-45-49-38-24-14-25-39-49)59-52(61)43-50(40-26-10-9-17-31-48-36-22-13-23-37-48)66-53(62)41-27-7-3-1-5-15-29-46-32-18-11-19-33-46/h11-14,18-25,32-39,50-51,55-58,60,64H,1-10,15-17,26-31,40-45H2,(H,59,61)/t50-,51-,55-,56-,57-,58-/m1/s1
InChIKeyMBYCORHLIIEUTO-UKMBMDMOSA-N
XLogP11.12
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.27
LogP ≤ 511.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 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)-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,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,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
[(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
(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,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate
CID 57267531
dibenzyl 3-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl]oxypentanedioate
CID 14749420
[(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,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,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate
CID 54083680
[(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
[(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate
CID 167584524

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(C[C@@H](CCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is MBYCORHLIIEUTO-UKMBMDMOSA-N. The full InChI is InChI=1S/C58H79NO9/c60-44-51-56(64)57(68-54(63)42-28-8-4-2-6-16-30-47-34-20-12-21-35-47)55(58(67-51)65-45-49-38-24-14-25-39-49)59-52(61)43-50(40-26-10-9-17-31-48-36-22-13-23-37-48)66-53(62)41-27-7-3-1-5-15-29-46-32-18-11-19-33-46/h11-14,18-25,32-39,50-51,55-58,60,64H,1-10,15-17,26-31,40-45H2,(H,59,61)/t50-,51-,55-,56-,57-,58-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 934.27 g/mol, XLogP of 11.12, 34 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54064407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).