[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C49H78N2O16 — CID 59657396

IUPAC[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC=O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(O)C[C@@H](C)[C@@H](N(C)C(=O)c2ccccc2)[C@H](C)[C@@H](OC=O)[C@]1(C)O
InChIInChI=1S/C49H78N2O16/c1-16-36-49(11,58)42(60-25-52)29(4)38(51(14)44(55)34-20-18-17-19-21-34)27(2)23-47(9,57)41(67-46-40(64-33(8)54)35(50(12)13)22-28(3)62-46)30(5)39(31(6)45(56)65-36)66-37-24-48(10,59-15)43(61-26-53)32(7)63-37/h17-21,25-32,35-43,46,57-58H,16,22-24H2,1-15H3/t27-,28-,29+,30+,31-,32+,35+,36-,37?,38-,39+,40-,41-,42-,43+,46?,47+,48-,49-/m1/s1
InChIKeyQTJWYFJFFWAUHQ-GDAXOGHZSA-N
MW951.16 g/mol
LogP4.29
Rot. Bonds14

About [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 59657396) has the molecular formula C49H78N2O16 and a molecular weight of 951.16 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
PubChem CID59657396
Molecular FormulaC49H78N2O16
Molecular Weight951.16 g/mol
Exact Mass950.54
IUPAC Name[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC=O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(O)C[C@@H](C)[C@@H](N(C)C(=O)c2ccccc2)[C@H](C)[C@@H](OC=O)[C@]1(C)O
InChIInChI=1S/C49H78N2O16/c1-16-36-49(11,58)42(60-25-52)29(4)38(51(14)44(55)34-20-18-17-19-21-34)27(2)23-47(9,57)41(67-46-40(64-33(8)54)35(50(12)13)22-28(3)62-46)30(5)39(31(6)45(56)65-36)66-37-24-48(10,59-15)43(61-26-53)32(7)63-37/h17-21,25-32,35-43,46,57-58H,16,22-24H2,1-15H3/t27-,28-,29+,30+,31-,32+,35+,36-,37?,38-,39+,40-,41-,42-,43+,46?,47+,48-,49-/m1/s1
InChIKeyQTJWYFJFFWAUHQ-GDAXOGHZSA-N
XLogP4.29
TPSA215.36 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.16
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate with MolForge

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Related Compounds

9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 3264284
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 23281371
[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 59657248
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4R,5R,6S,7R,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 22836761
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 54675069
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11520690
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11657897
[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-13-(acetyloxymethyl)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 59657348
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 59078516
benzoyl benzenecarboperoxoate;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 24847979
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-phenylethoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351072
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-phenylsulfanylethoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351081

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 59657396) is [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC=O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(O)C[C@@H](C)[C@@H](N(C)C(=O)c2ccccc2)[C@H](C)[C@@H](OC=O)[C@]1(C)O.
What is the InChIKey of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The InChIKey is QTJWYFJFFWAUHQ-GDAXOGHZSA-N. The full InChI is InChI=1S/C49H78N2O16/c1-16-36-49(11,58)42(60-25-52)29(4)38(51(14)44(55)34-20-18-17-19-21-34)27(2)23-47(9,57)41(67-46-40(64-33(8)54)35(50(12)13)22-28(3)62-46)30(5)39(31(6)45(56)65-36)66-37-24-48(10,59-15)43(61-26-53)32(7)63-37/h17-21,25-32,35-43,46,57-58H,16,22-24H2,1-15H3/t27-,28-,29+,30+,31-,32+,35+,36-,37?,38-,39+,40-,41-,42-,43+,46?,47+,48-,49-/m1/s1.
What are the key properties of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 951.16 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10R,11S,12R,13R,14R)-10-[benzoyl(methyl)amino]-14-ethyl-12-formyloxy-4-[(4R,5S,6S)-5-formyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 59657396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).