[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

C44H55N3O15 — CID 163005078

IUPAC[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1CCN[C@H](c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)NCCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C44H55N3O15/c1-25-35(50)38(53)40(62-43-39(54)37(52)36(51)33(61-43)24-57-42(56)29-12-7-4-8-13-29)44(58-25)60-30-16-14-27(15-17-30)32-22-34(49)46-19-9-21-47(41(55)28-10-5-3-6-11-28)23-31(18-20-45-32)59-26(2)48/h3-8,10-17,25,31-33,35-40,43-45,50-54H,9,18-24H2,1-2H3,(H,46,49)/t25-,31-,32-,33+,35-,36-,37-,38+,39+,40+,43-,44-/m0/s1
InChIKeyHQVBKYXRRGKMLH-QRIWGMHHSA-N
MW865.93 g/mol
LogP0.59
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (PubChem CID 163005078) has the molecular formula C44H55N3O15 and a molecular weight of 865.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID163005078
Molecular FormulaC44H55N3O15
Molecular Weight865.93 g/mol
Exact Mass865.36
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1CCN[C@H](c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)NCCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C44H55N3O15/c1-25-35(50)38(53)40(62-43-39(54)37(52)36(51)33(61-43)24-57-42(56)29-12-7-4-8-13-29)44(58-25)60-30-16-14-27(15-17-30)32-22-34(49)46-19-9-21-47(41(55)28-10-5-3-6-11-28)23-31(18-20-45-32)59-26(2)48/h3-8,10-17,25,31-33,35-40,43-45,50-54H,9,18-24H2,1-2H3,(H,46,49)/t25-,31-,32-,33+,35-,36-,37-,38+,39+,40+,43-,44-/m0/s1
InChIKeyHQVBKYXRRGKMLH-QRIWGMHHSA-N
XLogP0.59
TPSA252.11 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.93
LogP ≤ 50.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (CID 163005078) is [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is CC(=O)O[C@H]1CCN[C@H](c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)NCCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is HQVBKYXRRGKMLH-QRIWGMHHSA-N. The full InChI is InChI=1S/C44H55N3O15/c1-25-35(50)38(53)40(62-43-39(54)37(52)36(51)33(61-43)24-57-42(56)29-12-7-4-8-13-29)44(58-25)60-30-16-14-27(15-17-30)32-22-34(49)46-19-9-21-47(41(55)28-10-5-3-6-11-28)23-31(18-20-45-32)59-26(2)48/h3-8,10-17,25,31-33,35-40,43-45,50-54H,9,18-24H2,1-2H3,(H,46,49)/t25-,31-,32-,33+,35-,36-,37-,38+,39+,40+,43-,44-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 865.93 g/mol, XLogP of 0.59, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 163005078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).