ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate

C43H68N4O15 — CID 130456254

IUPACethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC[C@H]2C[C@@H](C)C(=O)/C3=C/C(C)=C/[C@H](COC4OC(C)C(O)C(OC)C4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H]3[C@H]2O[C@@H]2O[C@H](C)C(O)C(N(C)C)C2O)nn1
InChIInChI=1S/C43H68N4O15/c1-11-30-26(20-58-43-40(56-10)39(55-9)36(52)24(6)60-43)15-21(3)16-27-32(29(48)18-31(49)61-30)38(62-42-37(53)33(46(7)8)35(51)23(5)59-42)25(17-22(4)34(27)50)13-14-47-19-28(44-45-47)41(54)57-12-2/h15-16,19,22-26,29-30,32-33,35-40,42-43,48,51-53H,11-14,17-18,20H2,1-10H3/b21-15+,27-16+/t22-,23-,24?,25+,26-,29-,30-,32+,33?,35?,36?,37?,38+,39?,40?,42+,43?/m1/s1
InChIKeyQFTXCCFMOTUEDP-LNDNHBEMSA-N
MW881.03 g/mol
LogP1.20
Rot. Bonds14

About ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate

ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate (PubChem CID 130456254) has the molecular formula C43H68N4O15 and a molecular weight of 881.03 g/mol. Its IUPAC name is ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate
PubChem CID130456254
Molecular FormulaC43H68N4O15
Molecular Weight881.03 g/mol
Exact Mass880.47
IUPAC Nameethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC[C@H]2C[C@@H](C)C(=O)/C3=C/C(C)=C/[C@H](COC4OC(C)C(O)C(OC)C4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H]3[C@H]2O[C@@H]2O[C@H](C)C(O)C(N(C)C)C2O)nn1
InChIInChI=1S/C43H68N4O15/c1-11-30-26(20-58-43-40(56-10)39(55-9)36(52)24(6)60-43)15-21(3)16-27-32(29(48)18-31(49)61-30)38(62-42-37(53)33(46(7)8)35(51)23(5)59-42)25(17-22(4)34(27)50)13-14-47-19-28(44-45-47)41(54)57-12-2/h15-16,19,22-26,29-30,32-33,35-40,42-43,48,51-53H,11-14,17-18,20H2,1-10H3/b21-15+,27-16+/t22-,23-,24?,25+,26-,29-,30-,32+,33?,35?,36?,37?,38+,39?,40?,42+,43?/m1/s1
InChIKeyQFTXCCFMOTUEDP-LNDNHBEMSA-N
XLogP1.20
TPSA239.92 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.03
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate (CID 130456254) is ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC[C@H]2C[C@@H](C)C(=O)/C3=C/C(C)=C/[C@H](COC4OC(C)C(O)C(OC)C4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H]3[C@H]2O[C@@H]2O[C@H](C)C(O)C(N(C)C)C2O)nn1.
What is the InChIKey of ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate?
The InChIKey is QFTXCCFMOTUEDP-LNDNHBEMSA-N. The full InChI is InChI=1S/C43H68N4O15/c1-11-30-26(20-58-43-40(56-10)39(55-9)36(52)24(6)60-43)15-21(3)16-27-32(29(48)18-31(49)61-30)38(62-42-37(53)33(46(7)8)35(51)23(5)59-42)25(17-22(4)34(27)50)13-14-47-19-28(44-45-47)41(54)57-12-2/h15-16,19,22-26,29-30,32-33,35-40,42-43,48,51-53H,11-14,17-18,20H2,1-10H3/b21-15+,27-16+/t22-,23-,24?,25+,26-,29-,30-,32+,33?,35?,36?,37?,38+,39?,40?,42+,43?/m1/s1.
What are the key properties of ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate?
ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate has a molecular weight of 881.03 g/mol, XLogP of 1.20, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-4,12-dioxo-5-oxabicyclo[9.5.0]hexadeca-8,10-dien-15-yl]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 130456254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).