2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide

C42H78N2O13 — CID 44542666

IUPAC2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C42H78N2O13/c1-16-30-24(6)33(46)25(7)35(52-20-31(45)43-13)22(4)18-41(11,50)38(57-40-34(47)29(17-23(5)53-40)44(14)21(2)3)26(8)36(27(9)39(49)55-30)56-32-19-42(12,51-15)37(48)28(10)54-32/h21-30,32-38,40,46-48,50H,16-20H2,1-15H3,(H,43,45)/t22-,23-,24+,25-,26+,27-,28+,29+,30-,32+,33+,34-,35+,36+,37+,38-,40+,41-,42-/m1/s1
InChIKeyOZJUFIHRQPYVCO-LZXQFWQFSA-N
MW819.09 g/mol
LogP3.01
Rot. Bonds11

About 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide

2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide (PubChem CID 44542666) has the molecular formula C42H78N2O13 and a molecular weight of 819.09 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
PubChem CID44542666
Molecular FormulaC42H78N2O13
Molecular Weight819.09 g/mol
Exact Mass818.55
IUPAC Name2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C42H78N2O13/c1-16-30-24(6)33(46)25(7)35(52-20-31(45)43-13)22(4)18-41(11,50)38(57-40-34(47)29(17-23(5)53-40)44(14)21(2)3)26(8)36(27(9)39(49)55-30)56-32-19-42(12,51-15)37(48)28(10)54-32/h21-30,32-38,40,46-48,50H,16-20H2,1-15H3,(H,43,45)/t22-,23-,24+,25-,26+,27-,28+,29+,30-,32+,33+,34-,35+,36+,37+,38-,40+,41-,42-/m1/s1
InChIKeyOZJUFIHRQPYVCO-LZXQFWQFSA-N
XLogP3.01
TPSA194.94 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.09
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?
The IUPAC name of 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide (CID 44542666) is 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide.
What is the SMILES notation for 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?
The canonical SMILES for 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?
The InChIKey is OZJUFIHRQPYVCO-LZXQFWQFSA-N. The full InChI is InChI=1S/C42H78N2O13/c1-16-30-24(6)33(46)25(7)35(52-20-31(45)43-13)22(4)18-41(11,50)38(57-40-34(47)29(17-23(5)53-40)44(14)21(2)3)26(8)36(27(9)39(49)55-30)56-32-19-42(12,51-15)37(48)28(10)54-32/h21-30,32-38,40,46-48,50H,16-20H2,1-15H3,(H,43,45)/t22-,23-,24+,25-,26+,27-,28+,29+,30-,32+,33+,34-,35+,36+,37+,38-,40+,41-,42-/m1/s1.
What are the key properties of 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?
2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide has a molecular weight of 819.09 g/mol, XLogP of 3.01, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4S,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-4,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 44542666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).