[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate

About [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate

[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate (PubChem CID 10533880) has the molecular formula C46H77NO19 and a molecular weight of 948.11 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate.

Molecular Properties

Compound Name	[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
PubChem CID	10533880
Molecular Formula	C46H77NO19
Molecular Weight	948.11 g/mol
Exact Mass	947.51
IUPAC Name	[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
SMILES	CCC[C@H](O)CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H](CNc2ccc(OC)cc2)[C@@H](O)[C@H](O)[C@H](O)COC(C)=O)O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C46H77NO19/c1-8-16-31(50)17-14-12-10-9-11-13-15-18-35(52)64-43-42(66-45-40(57)39(56)36(53)27(4)61-45)41(65-44(58)25(2)26(3)48)28(5)62-46(43)63-34(23-47-30-19-21-32(59-7)22-20-30)38(55)37(54)33(51)24-60-29(6)49/h19-22,25-28,31,33-34,36-43,45-48,50-51,53-57H,8-18,23-24H2,1-7H3/t25-,26-,27+,28+,31+,33-,34+,36+,37-,38-,39-,40-,41+,42-,43-,45+,46+/m1/s1
InChIKey	XENRGXAMQUMJSY-AWBQTPATSA-N
XLogP	1.61
TPSA	298.92 Å²
H-Bond Donors	9
H-Bond Acceptors	20
Rotatable Bonds	29
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.11
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate (CID 10533880) is [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate is CCC[C@H](O)CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H](CNc2ccc(OC)cc2)[C@@H](O)[C@H](O)[C@H](O)COC(C)=O)O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?

The InChIKey is XENRGXAMQUMJSY-AWBQTPATSA-N. The full InChI is InChI=1S/C46H77NO19/c1-8-16-31(50)17-14-12-10-9-11-13-15-18-35(52)64-43-42(66-45-40(57)39(56)36(53)27(4)61-45)41(65-44(58)25(2)26(3)48)28(5)62-46(43)63-34(23-47-30-19-21-32(59-7)22-20-30)38(55)37(54)33(51)24-60-29(6)49/h19-22,25-28,31,33-34,36-43,45-48,50-51,53-57H,8-18,23-24H2,1-7H3/t25-,26-,27+,28+,31+,33-,34+,36+,37-,38-,39-,40-,41+,42-,43-,45+,46+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-6-acetyloxy-3,4,5-trihydroxy-1-(4-methoxyanilino)hexan-2-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate is sourced from PubChem (CID 10533880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).