[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate

C67H93NO12 — CID 101215248

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](COCCCCCCCCCCCC)CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C67H93NO12/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-38-48-59(69)68-57(50-74-49-39-25-23-21-14-12-10-8-6-4-2)51-76-67-62(80-66(73)56-46-36-29-37-47-56)61(79-65(72)55-44-34-28-35-45-55)60(78-64(71)54-42-32-27-33-43-54)58(77-67)52-75-63(70)53-40-30-26-31-41-53/h26-37,40-47,57-58,60-62,67H,3-25,38-39,48-52H2,1-2H3,(H,68,69)/t57-,58-,60+,61+,62-,67-/m1/s1
InChIKeyDFMDAGKIOYNRCF-FATYCEOHSA-N
MW1104.48 g/mol
LogP14.95
Rot. Bonds42

About [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate (PubChem CID 101215248) has the molecular formula C67H93NO12 and a molecular weight of 1104.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate
PubChem CID101215248
Molecular FormulaC67H93NO12
Molecular Weight1104.48 g/mol
Exact Mass1103.67
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](COCCCCCCCCCCCC)CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C67H93NO12/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-38-48-59(69)68-57(50-74-49-39-25-23-21-14-12-10-8-6-4-2)51-76-67-62(80-66(73)56-46-36-29-37-47-56)61(79-65(72)55-44-34-28-35-45-55)60(78-64(71)54-42-32-27-33-43-54)58(77-67)52-75-63(70)53-40-30-26-31-41-53/h26-37,40-47,57-58,60-62,67H,3-25,38-39,48-52H2,1-2H3,(H,68,69)/t57-,58-,60+,61+,62-,67-/m1/s1
InChIKeyDFMDAGKIOYNRCF-FATYCEOHSA-N
XLogP14.95
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.48
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 46896106
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate
CID 70611615
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3S)-1-methoxy-1-oxoundecan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 101334589
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide
CID 101215233
[(2R,3R,4R,5S,6R)-3-benzoyloxy-2-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-6-(2,2-dimethylpropanoyloxymethyl)-5-sulfooxyoxan-4-yl] benzoate
CID 10772644
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 154009227
[(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate
CID 70889336

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate (CID 101215248) is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate is CCCCCCCCCCCCCCCCCC(=O)N[C@H](COCCCCCCCCCCCC)CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate?
The InChIKey is DFMDAGKIOYNRCF-FATYCEOHSA-N. The full InChI is InChI=1S/C67H93NO12/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-38-48-59(69)68-57(50-74-49-39-25-23-21-14-12-10-8-6-4-2)51-76-67-62(80-66(73)56-46-36-29-37-47-56)61(79-65(72)55-44-34-28-35-45-55)60(78-64(71)54-42-32-27-33-43-54)58(77-67)52-75-63(70)53-40-30-26-31-41-53/h26-37,40-47,57-58,60-62,67H,3-25,38-39,48-52H2,1-2H3,(H,68,69)/t57-,58-,60+,61+,62-,67-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1104.48 g/mol, XLogP of 14.95, 42 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 101215248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).