[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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

C41H57N3O15 — CID 163084377

IUPAC[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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
SMILESCCCC(=O)N1CCCNC(=O)C[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)NCC[C@H](OC(C)=O)C1
InChIInChI=1S/C41H57N3O15/c1-4-9-32(47)44-19-8-17-43-31(46)20-29(42-18-16-28(21-44)56-24(3)45)25-12-14-27(15-13-25)57-41-38(36(51)33(48)23(2)55-41)59-40-37(52)35(50)34(49)30(58-40)22-54-39(53)26-10-6-5-7-11-26/h5-7,10-15,23,28-30,33-38,40-42,48-52H,4,8-9,16-22H2,1-3H3,(H,43,46)/t23-,28-,29+,30+,33-,34-,35-,36+,37+,38+,40-,41-/m0/s1
InChIKeyKKUATRRZGGKSHI-AVIVETPFSA-N
MW831.91 g/mol
LogP0.07
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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-[(2R,11S)-11-acetyloxy-9-butanoyl-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 163084377) has the molecular formula C41H57N3O15 and a molecular weight of 831.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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-[(2R,11S)-11-acetyloxy-9-butanoyl-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 CID163084377
Molecular FormulaC41H57N3O15
Molecular Weight831.91 g/mol
Exact Mass831.38
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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
SMILESCCCC(=O)N1CCCNC(=O)C[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)NCC[C@H](OC(C)=O)C1
InChIInChI=1S/C41H57N3O15/c1-4-9-32(47)44-19-8-17-43-31(46)20-29(42-18-16-28(21-44)56-24(3)45)25-12-14-27(15-13-25)57-41-38(36(51)33(48)23(2)55-41)59-40-37(52)35(50)34(49)30(58-40)22-54-39(53)26-10-6-5-7-11-26/h5-7,10-15,23,28-30,33-38,40-42,48-52H,4,8-9,16-22H2,1-3H3,(H,43,46)/t23-,28-,29+,30+,33-,34-,35-,36+,37+,38+,40-,41-/m0/s1
InChIKeyKKUATRRZGGKSHI-AVIVETPFSA-N
XLogP0.07
TPSA252.11 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.91
LogP ≤ 50.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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-[(2R,11S)-11-acetyloxy-9-butanoyl-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 163084377) is [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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-[(2R,11S)-11-acetyloxy-9-butanoyl-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-[(2R,11S)-11-acetyloxy-9-butanoyl-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 CCCC(=O)N1CCCNC(=O)C[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)NCC[C@H](OC(C)=O)C1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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 KKUATRRZGGKSHI-AVIVETPFSA-N. The full InChI is InChI=1S/C41H57N3O15/c1-4-9-32(47)44-19-8-17-43-31(46)20-29(42-18-16-28(21-44)56-24(3)45)25-12-14-27(15-13-25)57-41-38(36(51)33(48)23(2)55-41)59-40-37(52)35(50)34(49)30(58-40)22-54-39(53)26-10-6-5-7-11-26/h5-7,10-15,23,28-30,33-38,40-42,48-52H,4,8-9,16-22H2,1-3H3,(H,43,46)/t23-,28-,29+,30+,33-,34-,35-,36+,37+,38+,40-,41-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2R,11S)-11-acetyloxy-9-butanoyl-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-[(2R,11S)-11-acetyloxy-9-butanoyl-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 831.91 g/mol, XLogP of 0.07, 11 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-[(2R,11S)-11-acetyloxy-9-butanoyl-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 163084377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).