(3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

C56H92O18 — CID 15433258

IUPAC(3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILESCC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C(C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/C2C)C[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@H](C)O1
InChIInChI=1S/C56H92O18/c1-15-39-35(9)73-55(63,27-43(39)69-47-25-41(65-13)51(61)37(11)67-47)33(7)49(59)31(5)53-29(3)21-17-19-24-46(58)72-54(30(4)22-18-20-23-45(57)71-53)32(6)50(60)34(8)56(64)28-44(40(16-2)36(10)74-56)70-48-26-42(66-14)52(62)38(12)68-48/h17-24,29-44,47-54,59-64H,15-16,25-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+/t29?,30?,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+/m0/s1
InChIKeyCSPLSSZJLZUUAO-PBVVHSLCSA-N
MW1053.33 g/mol
LogP5.43
Rot. Bonds16

About (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

(3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (PubChem CID 15433258) has the molecular formula C56H92O18 and a molecular weight of 1053.33 g/mol. Its IUPAC name is (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.

Molecular Properties

Compound Name(3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
PubChem CID15433258
Molecular FormulaC56H92O18
Molecular Weight1053.33 g/mol
Exact Mass1052.63
IUPAC Name(3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILESCC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C(C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/C2C)C[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@H](C)O1
InChIInChI=1S/C56H92O18/c1-15-39-35(9)73-55(63,27-43(39)69-47-25-41(65-13)51(61)37(11)67-47)33(7)49(59)31(5)53-29(3)21-17-19-24-46(58)72-54(30(4)22-18-20-23-45(57)71-53)32(6)50(60)34(8)56(64)28-44(40(16-2)36(10)74-56)70-48-26-42(66-14)52(62)38(12)68-48/h17-24,29-44,47-54,59-64H,15-16,25-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+/t29?,30?,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+/m0/s1
InChIKeyCSPLSSZJLZUUAO-PBVVHSLCSA-N
XLogP5.43
TPSA247.82 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.33
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione with MolForge

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Related Compounds

(3Z,5Z,7S,8S,11Z,13Z,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 163041150
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2R,4S,5S,6R)-4,5,6-trihydroxyoxan-2-yl]oxyoxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 44584071
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 155899980
(3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 10373872
(3E,5E,7E,9S,10S,13E,15E,17E,19S,20S)-10,20-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-5,9,15,19-tetramethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
CID 177496555
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 10898003
8,16-bis[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 163061601
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 164608850
(3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
CID 163089747
[(2S,3R,4S,6S)-6-[(2S,4S,5R,6S)-2-[(2R,3S,4R)-4-[(2S,3R,6E,9S,10S,12R,13S,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 133268473
[6-[2-[4-(11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl)-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-prop-1-enyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 3649143
[(2R,3S,4R,6R)-6-[(2S,4R,5S,6R)-2-[(2R,3R,4S)-4-[(2S,3S,4E,6E,9R,10R,11R,12S,13S,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 129490864

Frequently Asked Questions

What is the IUPAC name of (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The IUPAC name of (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (CID 15433258) is (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.
What is the SMILES notation for (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The canonical SMILES for (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C(C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/C2C)C[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@H](C)O1.
What is the InChIKey of (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The InChIKey is CSPLSSZJLZUUAO-PBVVHSLCSA-N. The full InChI is InChI=1S/C56H92O18/c1-15-39-35(9)73-55(63,27-43(39)69-47-25-41(65-13)51(61)37(11)67-47)33(7)49(59)31(5)53-29(3)21-17-19-24-46(58)72-54(30(4)22-18-20-23-45(57)71-53)32(6)50(60)34(8)56(64)28-44(40(16-2)36(10)74-56)70-48-26-42(66-14)52(62)38(12)68-48/h17-24,29-44,47-54,59-64H,15-16,25-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+/t29?,30?,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+/m0/s1.
What are the key properties of (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
(3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione has a molecular weight of 1053.33 g/mol, XLogP of 5.43, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is sourced from PubChem (CID 15433258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).