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

C40H55N3O15 — CID 163103888

IUPAC[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESCCC(=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/C40H55N3O15/c1-4-31(46)43-18-8-16-42-30(45)19-28(41-17-15-27(20-43)55-23(3)44)24-11-13-26(14-12-24)56-40-37(35(50)32(47)22(2)54-40)58-39-36(51)34(49)33(48)29(57-39)21-53-38(52)25-9-6-5-7-10-25/h5-7,9-14,22,27-29,32-37,39-41,47-51H,4,8,15-21H2,1-3H3,(H,42,45)/t22-,27-,28-,29+,32-,33-,34-,35+,36+,37+,39-,40-/m0/s1
InChIKeyDRLCTHNUDWWNCQ-FWADDONUSA-N
MW817.89 g/mol
LogP-0.32
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-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-4-oxo-9-propanoyl-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 163103888) has the molecular formula C40H55N3O15 and a molecular weight of 817.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-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-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID163103888
Molecular FormulaC40H55N3O15
Molecular Weight817.89 g/mol
Exact Mass817.36
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESCCC(=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/C40H55N3O15/c1-4-31(46)43-18-8-16-42-30(45)19-28(41-17-15-27(20-43)55-23(3)44)24-11-13-26(14-12-24)56-40-37(35(50)32(47)22(2)54-40)58-39-36(51)34(49)33(48)29(57-39)21-53-38(52)25-9-6-5-7-10-25/h5-7,9-14,22,27-29,32-37,39-41,47-51H,4,8,15-21H2,1-3H3,(H,42,45)/t22-,27-,28-,29+,32-,33-,34-,35+,36+,37+,39-,40-/m0/s1
InChIKeyDRLCTHNUDWWNCQ-FWADDONUSA-N
XLogP-0.32
TPSA252.11 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.89
LogP ≤ 5-0.32
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-4-oxo-9-propanoyl-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-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-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-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (CID 163103888) is [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-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-4-oxo-9-propanoyl-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-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is CCC(=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-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-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 DRLCTHNUDWWNCQ-FWADDONUSA-N. The full InChI is InChI=1S/C40H55N3O15/c1-4-31(46)43-18-8-16-42-30(45)19-28(41-17-15-27(20-43)55-23(3)44)24-11-13-26(14-12-24)56-40-37(35(50)32(47)22(2)54-40)58-39-36(51)34(49)33(48)29(57-39)21-53-38(52)25-9-6-5-7-10-25/h5-7,9-14,22,27-29,32-37,39-41,47-51H,4,8,15-21H2,1-3H3,(H,42,45)/t22-,27-,28-,29+,32-,33-,34-,35+,36+,37+,39-,40-/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-4-oxo-9-propanoyl-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-4-oxo-9-propanoyl-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 817.89 g/mol, XLogP of -0.32, 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-4-oxo-9-propanoyl-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 163103888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).