benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate

C41H55NO8 — CID 15511224

IUPACbenzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H55NO8/c1-2-3-4-5-6-7-8-9-19-26-33(48-29-30-20-13-10-14-21-30)27-35(44)42-36-38(46)37(45)34(28-43)49-40(36)41(47)50-39(31-22-15-11-16-23-31)32-24-17-12-18-25-32/h10-18,20-25,33-34,36-40,43,45-46H,2-9,19,26-29H2,1H3,(H,42,44)/t33-,34-,36-,37-,38-,40+/m1/s1
InChIKeyXWMLAQQQJXYKSI-ANYNIPNDSA-N
MW689.89 g/mol
LogP6.18
Rot. Bonds21

About benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate

benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate (PubChem CID 15511224) has the molecular formula C41H55NO8 and a molecular weight of 689.89 g/mol. Its IUPAC name is benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate
PubChem CID15511224
Molecular FormulaC41H55NO8
Molecular Weight689.89 g/mol
Exact Mass689.39
IUPAC Namebenzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H55NO8/c1-2-3-4-5-6-7-8-9-19-26-33(48-29-30-20-13-10-14-21-30)27-35(44)42-36-38(46)37(45)34(28-43)49-40(36)41(47)50-39(31-22-15-11-16-23-31)32-24-17-12-18-25-32/h10-18,20-25,33-34,36-40,43,45-46H,2-9,19,26-29H2,1H3,(H,42,44)/t33-,34-,36-,37-,38-,40+/m1/s1
InChIKeyXWMLAQQQJXYKSI-ANYNIPNDSA-N
XLogP6.18
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.89
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate (CID 15511224) is benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate is CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate?
The InChIKey is XWMLAQQQJXYKSI-ANYNIPNDSA-N. The full InChI is InChI=1S/C41H55NO8/c1-2-3-4-5-6-7-8-9-19-26-33(48-29-30-20-13-10-14-21-30)27-35(44)42-36-38(46)37(45)34(28-43)49-40(36)41(47)50-39(31-22-15-11-16-23-31)32-24-17-12-18-25-32/h10-18,20-25,33-34,36-40,43,45-46H,2-9,19,26-29H2,1H3,(H,42,44)/t33-,34-,36-,37-,38-,40+/m1/s1.
What are the key properties of benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate?
benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate has a molecular weight of 689.89 g/mol, XLogP of 6.18, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxane-2-carboxylate is sourced from PubChem (CID 15511224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).