2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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

C42H78N2O14 — CID 45483679

IUPAC2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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@]1(C)O
InChIInChI=1S/C42H78N2O14/c1-16-29-42(12,51)35(47)24(6)33(53-20-30(45)43-13)22(4)18-40(10,50)37(58-39-32(46)28(17-23(5)54-39)44(14)21(2)3)25(7)34(26(8)38(49)56-29)57-31-19-41(11,52-15)36(48)27(9)55-31/h21-29,31-37,39,46-48,50-51H,16-20H2,1-15H3,(H,43,45)/t22-,23-,24+,25+,26-,27+,28+,29-,31+,32-,33+,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1
InChIKeyGYGBXZDZUKQHJD-NNGMSXMZSA-N
MW835.09 g/mol
LogP2.13
Rot. Bonds11

About 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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 45483679) has the molecular formula C42H78N2O14 and a molecular weight of 835.09 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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 CID45483679
Molecular FormulaC42H78N2O14
Molecular Weight835.09 g/mol
Exact Mass834.55
IUPAC Name2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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@]1(C)O
InChIInChI=1S/C42H78N2O14/c1-16-29-42(12,51)35(47)24(6)33(53-20-30(45)43-13)22(4)18-40(10,50)37(58-39-32(46)28(17-23(5)54-39)44(14)21(2)3)25(7)34(26(8)38(49)56-29)57-31-19-41(11,52-15)36(48)27(9)55-31/h21-29,31-37,39,46-48,50-51H,16-20H2,1-15H3,(H,43,45)/t22-,23-,24+,25+,26-,27+,28+,29-,31+,32-,33+,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1
InChIKeyGYGBXZDZUKQHJD-NNGMSXMZSA-N
XLogP2.13
TPSA215.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.09
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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 45483679) is 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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@]1(C)O.
What is the InChIKey of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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 GYGBXZDZUKQHJD-NNGMSXMZSA-N. The full InChI is InChI=1S/C42H78N2O14/c1-16-29-42(12,51)35(47)24(6)33(53-20-30(45)43-13)22(4)18-40(10,50)37(58-39-32(46)28(17-23(5)54-39)44(14)21(2)3)25(7)34(26(8)38(49)56-29)57-31-19-41(11,52-15)36(48)27(9)55-31/h21-29,31-37,39,46-48,50-51H,16-20H2,1-15H3,(H,43,45)/t22-,23-,24+,25+,26-,27+,28+,29-,31+,32-,33+,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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 835.09 g/mol, XLogP of 2.13, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-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 45483679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).