[(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate

C44H69NO13S — CID 11766096

IUPAC[(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate
SMILESCC[C@H]1O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OS(=O)(=O)Cc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@@H]1C
InChIInChI=1S/C44H69NO13S/c1-14-32-44(10,56-32)38-26(4)35-24(2)21-43(9,57-35)37(55-41-34(46)31(45(11)12)20-25(3)51-41)27(5)36(28(6)40(47)54-38)53-33-22-42(8,50-13)39(29(7)52-33)58-59(48,49)23-30-18-16-15-17-19-30/h15-19,25-29,31-34,36-39,41,46H,14,20-23H2,1-13H3/t25-,26+,27+,28-,29+,31+,32-,33?,34-,36+,37-,38-,39+,41?,42-,43-,44-/m1/s1
InChIKeyQFEPJQKIUQCYRV-FRYPMOTBSA-N
MW852.10 g/mol
LogP5.49
Rot. Bonds12

About [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate

[(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate (PubChem CID 11766096) has the molecular formula C44H69NO13S and a molecular weight of 852.10 g/mol. Its IUPAC name is [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate
PubChem CID11766096
Molecular FormulaC44H69NO13S
Molecular Weight852.10 g/mol
Exact Mass851.45
IUPAC Name[(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate
SMILESCC[C@H]1O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OS(=O)(=O)Cc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@@H]1C
InChIInChI=1S/C44H69NO13S/c1-14-32-44(10,56-32)38-26(4)35-24(2)21-43(9,57-35)37(55-41-34(46)31(45(11)12)20-25(3)51-41)27(5)36(28(6)40(47)54-38)53-33-22-42(8,50-13)39(29(7)52-33)58-59(48,49)23-30-18-16-15-17-19-30/h15-19,25-29,31-34,36-39,41,46H,14,20-23H2,1-13H3/t25-,26+,27+,28-,29+,31+,32-,33?,34-,36+,37-,38-,39+,41?,42-,43-,44-/m1/s1
InChIKeyQFEPJQKIUQCYRV-FRYPMOTBSA-N
XLogP5.49
TPSA161.05 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.10
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate with MolForge

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Related Compounds

(2R,3S,7S,8R,11R,12S,13S,14R,15R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,7,11,13,15,17-hexamethyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadec-1(17)-ene-5,10-dione
CID 169436934
(2R,4R,5R,8R,9S,10S,11R,12R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethoxy-5-ethyl-4-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
CID 177437507
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
CID 14487415
(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 16661119
(4R,5R,8R,9S,10S,11R,12R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1-ene-3,7-dione
CID 91292307
(2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione
CID 10213044
(2S,4R,5R,8R,9S,10S,11R)-5-ethyl-9-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione
CID 10290401
[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,13S,14S,15R,16S,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 102306392
[(2S,3S,4R,6R)-6-[[(3R,4R,8S,9R,12R,13S,14S,15R,16R,18R)-15-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-3,8,12,14,16,18-hexamethyl-6,11-dioxo-5,7,10,19-tetraoxa-2-azatricyclo[14.2.1.04,8]nonadec-1-en-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 52951431
(2R,3S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-11-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
CID 142868811
[(2S,3S,4R,6R)-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-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] hydrogen sulfate
CID 170455782
(1S,2R,5R,6S,7S,8R,9R,11R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,15-trione
CID 10102113

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate?
The IUPAC name of [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate (CID 11766096) is [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate.
What is the SMILES notation for [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate?
The canonical SMILES for [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate is CC[C@H]1O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OS(=O)(=O)Cc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@@H]1C.
What is the InChIKey of [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate?
The InChIKey is QFEPJQKIUQCYRV-FRYPMOTBSA-N. The full InChI is InChI=1S/C44H69NO13S/c1-14-32-44(10,56-32)38-26(4)35-24(2)21-43(9,57-35)37(55-41-34(46)31(45(11)12)20-25(3)51-41)27(5)36(28(6)40(47)54-38)53-33-22-42(8,50-13)39(29(7)52-33)58-59(48,49)23-30-18-16-15-17-19-30/h15-19,25-29,31-34,36-39,41,46H,14,20-23H2,1-13H3/t25-,26+,27+,28-,29+,31+,32-,33?,34-,36+,37-,38-,39+,41?,42-,43-,44-/m1/s1.
What are the key properties of [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate?
[(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate has a molecular weight of 852.10 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-6-[[(2R,3R,6R,7S,8S,9R,10R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] phenylmethanesulfonate is sourced from PubChem (CID 11766096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).