(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

C56H92O18 — CID 127039691

IUPAC(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-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@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C56H92O18/c1-15-39-35(11)73-55(65,25-43(39)69-45-23-41(57)49(61)37(13)67-45)33(9)47(59)31(7)51-27(3)19-17-21-30(6)54(64)72-52(28(4)20-18-22-29(5)53(63)71-51)32(8)48(60)34(10)56(66)26-44(40(16-2)36(12)74-56)70-46-24-42(58)50(62)38(14)68-46/h17-22,27-28,31-52,57-62,65-66H,15-16,23-26H2,1-14H3/b19-17+,20-18+,29-22+,30-21+/t27-,28-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-,55+,56+/m0/s1
InChIKeyVKUKIBXGSJGOCU-XEVYVBOWSA-N
MW1053.33 g/mol
LogP4.90
Rot. Bonds14

About (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (PubChem CID 127039691) has the molecular formula C56H92O18 and a molecular weight of 1053.33 g/mol. Its IUPAC name is (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.

Molecular Properties

Compound Name(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
PubChem CID127039691
Molecular FormulaC56H92O18
Molecular Weight1053.33 g/mol
Exact Mass1052.63
IUPAC Name(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-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@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C56H92O18/c1-15-39-35(11)73-55(65,25-43(39)69-45-23-41(57)49(61)37(13)67-45)33(9)47(59)31(7)51-27(3)19-17-21-30(6)54(64)72-52(28(4)20-18-22-29(5)53(63)71-51)32(8)48(60)34(10)56(66)26-44(40(16-2)36(12)74-56)70-46-24-42(58)50(62)38(14)68-46/h17-22,27-28,31-52,57-62,65-66H,15-16,23-26H2,1-14H3/b19-17+,20-18+,29-22+,30-21+/t27-,28-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-,55+,56+/m0/s1
InChIKeyVKUKIBXGSJGOCU-XEVYVBOWSA-N
XLogP4.90
TPSA269.82 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.33
LogP ≤ 54.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The IUPAC name of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (CID 127039691) is (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.
What is the SMILES notation for (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The canonical SMILES for (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-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@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1.
What is the InChIKey of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
The InChIKey is VKUKIBXGSJGOCU-XEVYVBOWSA-N. The full InChI is InChI=1S/C56H92O18/c1-15-39-35(11)73-55(65,25-43(39)69-45-23-41(57)49(61)37(13)67-45)33(9)47(59)31(7)51-27(3)19-17-21-30(6)54(64)72-52(28(4)20-18-22-29(5)53(63)71-51)32(8)48(60)34(10)56(66)26-44(40(16-2)36(12)74-56)70-46-24-42(58)50(62)38(14)68-46/h17-22,27-28,31-52,57-62,65-66H,15-16,23-26H2,1-14H3/b19-17+,20-18+,29-22+,30-21+/t27-,28-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-,55+,56+/m0/s1.
What are the key properties of (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione?
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione has a molecular weight of 1053.33 g/mol, XLogP of 4.90, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-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]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione is sourced from PubChem (CID 127039691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).