[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate

C51H80N2O15 — CID 10350933

IUPAC[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@]2(C)C[C@@H](C)/C(=N\C(=O)COC)[C@H](C)[C@@H](OC/C=C\CO2)[C@]1(C)O
InChIInChI=1S/C51H80N2O15/c1-15-37-51(10,58)44-31(4)40(52-38(54)28-59-13)29(2)26-50(9,62-24-20-19-23-61-44)43(68-48-41(55)36(53(11)12)25-30(3)63-48)32(5)42(33(6)46(56)65-37)66-39-27-49(8,60-14)45(34(7)64-39)67-47(57)35-21-17-16-18-22-35/h16-22,29-34,36-37,39,41-45,48,55,58H,15,23-28H2,1-14H3/b20-19-,52-40+/t29-,30-,31+,32+,33-,34+,36+,37-,39+,41-,42+,43-,44-,45+,48+,49-,50+,51-/m1/s1
InChIKeyAOWNGBKDUSPNGL-IGLNNYEWSA-N
MW961.20 g/mol
LogP5.31
Rot. Bonds11

About [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate

[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate (PubChem CID 10350933) has the molecular formula C51H80N2O15 and a molecular weight of 961.20 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
PubChem CID10350933
Molecular FormulaC51H80N2O15
Molecular Weight961.20 g/mol
Exact Mass960.56
IUPAC Name[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@]2(C)C[C@@H](C)/C(=N\C(=O)COC)[C@H](C)[C@@H](OC/C=C\CO2)[C@]1(C)O
InChIInChI=1S/C51H80N2O15/c1-15-37-51(10,58)44-31(4)40(52-38(54)28-59-13)29(2)26-50(9,62-24-20-19-23-61-44)43(68-48-41(55)36(53(11)12)25-30(3)63-48)32(5)42(33(6)46(56)65-37)66-39-27-49(8,60-14)45(34(7)64-39)67-47(57)35-21-17-16-18-22-35/h16-22,29-34,36-37,39,41-45,48,55,58H,15,23-28H2,1-14H3/b20-19-,52-40+/t29-,30-,31+,32+,33-,34+,36+,37-,39+,41-,42+,43-,44-,45+,48+,49-,50+,51-/m1/s1
InChIKeyAOWNGBKDUSPNGL-IGLNNYEWSA-N
XLogP5.31
TPSA199.57 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16R,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23327471
[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 72546740
[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 11528039
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,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
[(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
(3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one
CID 177465703
[(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
[(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
[6-[[(14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,7,9,11,13-heptamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 59970396
[(2S,3R,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-5,17-dioxo-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 11158725
N-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]-2-phenylacetamide
CID 144781796

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate (CID 10350933) is [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@]2(C)C[C@@H](C)/C(=N\C(=O)COC)[C@H](C)[C@@H](OC/C=C\CO2)[C@]1(C)O.
What is the InChIKey of [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?
The InChIKey is AOWNGBKDUSPNGL-IGLNNYEWSA-N. The full InChI is InChI=1S/C51H80N2O15/c1-15-37-51(10,58)44-31(4)40(52-38(54)28-59-13)29(2)26-50(9,62-24-20-19-23-61-44)43(68-48-41(55)36(53(11)12)25-30(3)63-48)32(5)42(33(6)46(56)65-37)66-39-27-49(8,60-14)45(34(7)64-39)67-47(57)35-21-17-16-18-22-35/h16-22,29-34,36-37,39,41-45,48,55,58H,15,23-28H2,1-14H3/b20-19-,52-40+/t29-,30-,31+,32+,33-,34+,36+,37-,39+,41-,42+,43-,44-,45+,48+,49-,50+,51-/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?
[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate has a molecular weight of 961.20 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10S,13Z,17S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-18-(2-methoxyacetyl)imino-2,6,8,10,17,19-hexamethyl-5-oxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 10350933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).