(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one

C158H280O41 — CID 158114403

IUPAC(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
SMILESC=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@H]1OC=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@@H](OC=O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C41H72O11.C41H70O10.C39H72O9.C37H66O11/c1-16-31-41(15,45)36(47-21-43)26(6)33(46-20-42)23(3)18-40(13,14)35(52-38-25(5)22(2)17-24(4)48-38)27(7)34(28(8)37(44)50-31)51-32-19-39(11,12)29(9)30(10)49-32;1-16-32-26(6)35(46-21-43)27(7)34(45-20-42)23(3)18-41(14,15)37(51-39-25(5)22(2)17-24(4)47-39)28(8)36(29(9)38(44)49-32)50-33-19-40(12,13)30(10)31(11)48-33;1-16-29-39(15,43)33(41)24(6)31(40)21(3)18-38(13,14)34(48-36-23(5)20(2)17-22(4)44-36)25(7)32(26(8)35(42)46-29)47-30-19-37(11,12)27(9)28(10)45-30;1-14-25-37(13,43)30(40)21(5)27(38)19(3)16-36(11,12)32(48-34-28(39)18(2)15-20(4)44-34)22(6)29(23(7)33(42)46-25)47-26-17-35(9,10)31(41)24(8)45-26/h20-36,38,45H,16-19H2,1-15H3;20-25,27-37,39H,6,16-19H2,1-5,7-15H3;20-34,36,40-41,43H,16-19H2,1-15H3;18-26,28-32,34,39-41,43H,14-17H2,1-13H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,41+;22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33?,34-,35-,36-,37+,39?;20-,21+,22+,23+,24-,25-,26+,27-,28-,29+,30?,31-,32-,33+,34+,36?,39+;18-,19+,20+,21-,22-,23+,24-,25+,26?,28+,29-,30+,31-,32+,34?,37+/m0000/s1
InChIKeyFQUZBQIUFXKGKK-ZKNIZBEUSA-N
MW2835.94 g/mol
LogP26.11
Rot. Bonds28

About (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one

(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one (PubChem CID 158114403) has the molecular formula C158H280O41 and a molecular weight of 2835.94 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
PubChem CID158114403
Molecular FormulaC158H280O41
Molecular Weight2835.94 g/mol
Exact Mass2833.98
IUPAC Name(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
SMILESC=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@H]1OC=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@@H](OC=O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C41H72O11.C41H70O10.C39H72O9.C37H66O11/c1-16-31-41(15,45)36(47-21-43)26(6)33(46-20-42)23(3)18-40(13,14)35(52-38-25(5)22(2)17-24(4)48-38)27(7)34(28(8)37(44)50-31)51-32-19-39(11,12)29(9)30(10)49-32;1-16-32-26(6)35(46-21-43)27(7)34(45-20-42)23(3)18-41(14,15)37(51-39-25(5)22(2)17-24(4)47-39)28(8)36(29(9)38(44)49-32)50-33-19-40(12,13)30(10)31(11)48-33;1-16-29-39(15,43)33(41)24(6)31(40)21(3)18-38(13,14)34(48-36-23(5)20(2)17-22(4)44-36)25(7)32(26(8)35(42)46-29)47-30-19-37(11,12)27(9)28(10)45-30;1-14-25-37(13,43)30(40)21(5)27(38)19(3)16-36(11,12)32(48-34-28(39)18(2)15-20(4)44-34)22(6)29(23(7)33(42)46-25)47-26-17-35(9,10)31(41)24(8)45-26/h20-36,38,45H,16-19H2,1-15H3;20-25,27-37,39H,6,16-19H2,1-5,7-15H3;20-34,36,40-41,43H,16-19H2,1-15H3;18-26,28-32,34,39-41,43H,14-17H2,1-13H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,41+;22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33?,34-,35-,36-,37+,39?;20-,21+,22+,23+,24-,25-,26+,27-,28-,29+,30?,31-,32-,33+,34+,36?,39+;18-,19+,20+,21-,22-,23+,24-,25+,26?,28+,29-,30+,31-,32+,34?,37+/m0000/s1
InChIKeyFQUZBQIUFXKGKK-ZKNIZBEUSA-N
XLogP26.11
TPSA536.99 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds28
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002835.94
LogP ≤ 526.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Analyze (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one (CID 158114403) is (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one is C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@H]1OC=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@@H](OC=O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
The InChIKey is FQUZBQIUFXKGKK-ZKNIZBEUSA-N. The full InChI is InChI=1S/C41H72O11.C41H70O10.C39H72O9.C37H66O11/c1-16-31-41(15,45)36(47-21-43)26(6)33(46-20-42)23(3)18-40(13,14)35(52-38-25(5)22(2)17-24(4)48-38)27(7)34(28(8)37(44)50-31)51-32-19-39(11,12)29(9)30(10)49-32;1-16-32-26(6)35(46-21-43)27(7)34(45-20-42)23(3)18-41(14,15)37(51-39-25(5)22(2)17-24(4)47-39)28(8)36(29(9)38(44)49-32)50-33-19-40(12,13)30(10)31(11)48-33;1-16-29-39(15,43)33(41)24(6)31(40)21(3)18-38(13,14)34(48-36-23(5)20(2)17-22(4)44-36)25(7)32(26(8)35(42)46-29)47-30-19-37(11,12)27(9)28(10)45-30;1-14-25-37(13,43)30(40)21(5)27(38)19(3)16-36(11,12)32(48-34-28(39)18(2)15-20(4)44-34)22(6)29(23(7)33(42)46-25)47-26-17-35(9,10)31(41)24(8)45-26/h20-36,38,45H,16-19H2,1-15H3;20-25,27-37,39H,6,16-19H2,1-5,7-15H3;20-34,36,40-41,43H,16-19H2,1-15H3;18-26,28-32,34,39-41,43H,14-17H2,1-13H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,41+;22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33?,34-,35-,36-,37+,39?;20-,21+,22+,23+,24-,25-,26+,27-,28-,29+,30?,31-,32-,33+,34+,36?,39+;18-,19+,20+,21-,22-,23+,24-,25+,26?,28+,29-,30+,31-,32+,34?,37+/m0000/s1.
What are the key properties of (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one has a molecular weight of 2835.94 g/mol, XLogP of 26.11, 28 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione;[(2R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-5,7,9,9,11,13-hexamethyl-3-methylidene-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate;(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-14-ethyl-10,12,13-trihydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one is sourced from PubChem (CID 158114403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).