[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate

C94H167ClO21Si5 — CID 25108265

About [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate

[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate (PubChem CID 25108265) has the molecular formula C94H167ClO21Si5 and a molecular weight of 1809.23 g/mol. Its IUPAC name is [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
• PubChem CID: 25108265
• Molecular Formula: C94H167ClO21Si5
• Molecular Weight: 1809.23 g/mol
• Exact Mass: 1807.05
• IUPAC Name: [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
• SMILES: C=C(Cl)/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@H]3C[C@H](OC(C)=O)C[C@@]4(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]5C[C@H](OC)C[C@@]6(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](/C=C\CCC[C@H]7O[C@](OC)(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]7C)[C@H]2O[Si](CC)(CC)CC)O6)O5)O4)O3)[C@@H]1O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C94H167ClO21Si5/c1-34-120(35-2,36-3)115-87-86-67(13)85(83(100)80(105-86)48-61(7)47-71(46-45-63(9)95)112-117(28,29)88(16,17)18)106-82(99)54-73-52-75(103-68(14)96)57-93(109-73)60-91(25,116-121(37-4,38-5)39-6)55-76(110-93)49-62(8)64(10)84(104-69(15)97)65(11)78(98)53-72-51-74(101-26)56-92(108-72)58-77(113-118(30,31)89(19,20)21)50-70(107-92)43-41-40-42-44-79-66(12)81(59-94(87,102-27)111-79)114-119(32,33)90(22,23)24/h41,43,45-46,64-67,70-77,79-81,83-87,100H,7-9,34-40,42,44,47-60H2,1-6,10-33H3/b43-41-,46-45+/t64-,65-,66+,67-,70+,71-,72+,73-,74+,75+,76+,77+,79-,80-,81+,83-,84+,85-,86-,87+,91+,92+,93-,94-/m1/s1
• InChIKey: QXDPMHZHEGRTGJ-SLMLDTARSA-N
• XLogP: 21.71
• TPSA: 236.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.23
LogP ≤ 5	21.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?

The IUPAC name of [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate (CID 25108265) is [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate.

What is the SMILES notation for [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?

The canonical SMILES for [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate is C=C(Cl)/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@H]3C[C@H](OC(C)=O)C[C@@]4(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]5C[C@H](OC)C[C@@]6(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](/C=C\CCC[C@H]7O[C@](OC)(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]7C)[C@H]2O[Si](CC)(CC)CC)O6)O5)O4)O3)[C@@H]1O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?

The InChIKey is QXDPMHZHEGRTGJ-SLMLDTARSA-N. The full InChI is InChI=1S/C94H167ClO21Si5/c1-34-120(35-2,36-3)115-87-86-67(13)85(83(100)80(105-86)48-61(7)47-71(46-45-63(9)95)112-117(28,29)88(16,17)18)106-82(99)54-73-52-75(103-68(14)96)57-93(109-73)60-91(25,116-121(37-4,38-5)39-6)55-76(110-93)49-62(8)64(10)84(104-69(15)97)65(11)78(98)53-72-51-74(101-26)56-92(108-72)58-77(113-118(30,31)89(19,20)21)50-70(107-92)43-41-40-42-44-79-66(12)81(59-94(87,102-27)111-79)114-119(32,33)90(22,23)24/h41,43,45-46,64-67,70-77,79-81,83-87,100H,7-9,34-40,42,44,47-60H2,1-6,10-33H3/b43-41-,46-45+/t64-,65-,66+,67-,70+,71-,72+,73-,74+,75+,76+,77+,79-,80-,81+,83-,84+,85-,86-,87+,91+,92+,93-,94-/m1/s1.

What are the key properties of [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?

[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate has a molecular weight of 1809.23 g/mol, XLogP of 21.71, 26 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate is sourced from PubChem (CID 25108265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).