[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

C41H67NO15 — CID 125462865

IUPAC[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
SMILESCCC(=O)O[C@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3C[C@](C)(O)[C@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC
InChIInChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25+,26-,27+,28+,29-,33-,34+,35+,36-,37+,38+,39+,40+,41-/m0/s1
InChIKeyDMUAPQTXSSNEDD-MUEZLLCCSA-N
MW813.98 g/mol
LogP2.77
Rot. Bonds12

About [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (PubChem CID 125462865) has the molecular formula C41H67NO15 and a molecular weight of 813.98 g/mol. Its IUPAC name is [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.

Molecular Properties

Compound Name[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
PubChem CID125462865
Molecular FormulaC41H67NO15
Molecular Weight813.98 g/mol
Exact Mass813.45
IUPAC Name[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
SMILESCCC(=O)O[C@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3C[C@](C)(O)[C@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC
InChIInChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25+,26-,27+,28+,29-,33-,34+,35+,36-,37+,38+,39+,40+,41-/m0/s1
InChIKeyDMUAPQTXSSNEDD-MUEZLLCCSA-N
XLogP2.77
TPSA206.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.98
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate with MolForge

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Related Compounds

[(4S,5R,6R,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2R,4R,5S,6R)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
CID 162978243
[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3S,4S,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
CID 125462864
[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162940622
[(4S,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
CID 23305267
[(4S,5R,6R,7R,9S,10S,11E,13E,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
CID 162960503
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 162885671
[6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-butanoyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162967009
[(2S,3S,4R,6S)-6-[(2R,3S,4S,5S,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
CID 162891887
[6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate
CID 162969772
[6-[6-[[(4R,5S,6S,7R,9R,10S,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162939559
[(2S,3R,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 5284579
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4,10-dihydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
CID 10283770

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?
The IUPAC name of [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (CID 125462865) is [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.
What is the SMILES notation for [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?
The canonical SMILES for [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is CCC(=O)O[C@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3C[C@](C)(O)[C@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC.
What is the InChIKey of [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?
The InChIKey is DMUAPQTXSSNEDD-MUEZLLCCSA-N. The full InChI is InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25+,26-,27+,28+,29-,33-,34+,35+,36-,37+,38+,39+,40+,41-/m0/s1.
What are the key properties of [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate?
[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate has a molecular weight of 813.98 g/mol, XLogP of 2.77, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[(2R,3R,4R,5R,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4S,5R,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is sourced from PubChem (CID 125462865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).