(2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid

C89H170O22Si5 — CID 177420267

About (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid

(2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid (PubChem CID 177420267) has the molecular formula C89H170O22Si5 and a molecular weight of 1732.75 g/mol. Its IUPAC name is (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid
• PubChem CID: 177420267
• Molecular Formula: C89H170O22Si5
• Molecular Weight: 1732.75 g/mol
• Exact Mass: 1731.10
• IUPAC Name: (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid
• SMILES: CC[Si](CC)(CC)O[C@H]1[C@H](O[Si](CC)(CC)CC)[C@H](OC(/C=C/C(C)=C/CC[C@H](O)[C@H](C[C@H](O)[C@@H](O)[C@]2(OC)O[C@H](C[C@H](COC)O[C@H]3C[C@](C)(O[Si](CC)(CC)CC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O4)[C@H](C)O3)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H]2C)OC)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O)O[C@@H](C)[C@@H]1OC
• InChI: InChI=1S/C89H170O22Si5/c1-34-113(35-2,36-3)108-78-64(18)73(54-69(58-95-27)103-77-57-88(26,111-116(43-10,44-11)45-12)84(68(22)101-77)105-76-56-75(97-29)79(66(20)100-76)107-112(32,33)87(23,24)25)106-89(99-31,65(78)19)83(92)71(91)55-74(96-28)70(90)48-46-47-59(13)49-50-72(62(16)52-60(14)51-61(15)53-63(17)85(93)94)104-86-82(110-115(40-7,41-8)42-9)81(80(98-30)67(21)102-86)109-114(37-4,38-5)39-6/h47,49-53,62,64-84,86,90-92H,34-46,48,54-58H2,1-33H3,(H,93,94)/b50-49+,59-47+,60-52+,61-51+,63-53+/t62-,64+,65-,66-,67+,68+,69-,70+,71+,72?,73-,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84+,86+,88+,89-/m1/s1
• InChIKey: WSVPNYZPEWKKKE-SHVDXKLWSA-N
• XLogP: 18.91
• TPSA: 254.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 51
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.75
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid?

The IUPAC name of (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid (CID 177420267) is (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid.

What is the SMILES notation for (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid?

The canonical SMILES for (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid is CC[Si](CC)(CC)O[C@H]1[C@H](O[Si](CC)(CC)CC)[C@H](OC(/C=C/C(C)=C/CC[C@H](O)[C@H](C[C@H](O)[C@@H](O)[C@]2(OC)O[C@H](C[C@H](COC)O[C@H]3C[C@](C)(O[Si](CC)(CC)CC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O4)[C@H](C)O3)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H]2C)OC)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O)O[C@@H](C)[C@@H]1OC.

What is the InChIKey of (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid?

The InChIKey is WSVPNYZPEWKKKE-SHVDXKLWSA-N. The full InChI is InChI=1S/C89H170O22Si5/c1-34-113(35-2,36-3)108-78-64(18)73(54-69(58-95-27)103-77-57-88(26,111-116(43-10,44-11)45-12)84(68(22)101-77)105-76-56-75(97-29)79(66(20)100-76)107-112(32,33)87(23,24)25)106-89(99-31,65(78)19)83(92)71(91)55-74(96-28)70(90)48-46-47-59(13)49-50-72(62(16)52-60(14)51-61(15)53-63(17)85(93)94)104-86-82(110-115(40-7,41-8)42-9)81(80(98-30)67(21)102-86)109-114(37-4,38-5)39-6/h47,49-53,62,64-84,86,90-92H,34-46,48,54-58H2,1-33H3,(H,93,94)/b50-49+,59-47+,60-52+,61-51+,63-53+/t62-,64+,65-,66-,67+,68+,69-,70+,71+,72?,73-,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84+,86+,88+,89-/m1/s1.

What are the key properties of (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid?

(2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid has a molecular weight of 1732.75 g/mol, XLogP of 18.91, 51 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid is sourced from PubChem (CID 177420267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).