tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate

C78H152O11Si5 — CID 11018744

IUPACtert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate
SMILESCC[C@@H](/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC(C)(C)C)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C78H152O11Si5/c1-37-63(47-48-64-58(9)66(86-94(38-2,39-3)40-4)53-78(82-64)51-50-54(5)65(83-78)52-57(8)85-90(29,30)74(17,18)19)45-43-41-42-44-55(6)70(87-91(31,32)75(20,21)22)59(10)68(80)61(12)72(89-93(35,36)77(26,27)28)62(13)69(81)60(11)71(88-92(33,34)76(23,24)25)56(7)46-49-67(79)84-73(14,15)16/h41-43,45-46,49,54-66,70-72H,37-40,44,47-48,50-53H2,1-36H3/b42-41+,45-43+,49-46+/t54-,55+,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,70-,71+,72-,78-/m0/s1
InChIKeyXMJQSTKCXYRQPW-CSEYWPAMSA-N
MW1406.49 g/mol
LogP22.45
Rot. Bonds35

About tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate

tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate (PubChem CID 11018744) has the molecular formula C78H152O11Si5 and a molecular weight of 1406.49 g/mol. Its IUPAC name is tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate.

Molecular Properties

Compound Nametert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate
PubChem CID11018744
Molecular FormulaC78H152O11Si5
Molecular Weight1406.49 g/mol
Exact Mass1405.02
IUPAC Nametert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate
SMILESCC[C@@H](/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC(C)(C)C)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C78H152O11Si5/c1-37-63(47-48-64-58(9)66(86-94(38-2,39-3)40-4)53-78(82-64)51-50-54(5)65(83-78)52-57(8)85-90(29,30)74(17,18)19)45-43-41-42-44-55(6)70(87-91(31,32)75(20,21)22)59(10)68(80)61(12)72(89-93(35,36)77(26,27)28)62(13)69(81)60(11)71(88-92(33,34)76(23,24)25)56(7)46-49-67(79)84-73(14,15)16/h41-43,45-46,49,54-66,70-72H,37-40,44,47-48,50-53H2,1-36H3/b42-41+,45-43+,49-46+/t54-,55+,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,70-,71+,72-,78-/m0/s1
InChIKeyXMJQSTKCXYRQPW-CSEYWPAMSA-N
XLogP22.45
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.49
LogP ≤ 522.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate?
The IUPAC name of tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate (CID 11018744) is tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate.
What is the SMILES notation for tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate?
The canonical SMILES for tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate is CC[C@@H](/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC(C)(C)C)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C.
What is the InChIKey of tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate?
The InChIKey is XMJQSTKCXYRQPW-CSEYWPAMSA-N. The full InChI is InChI=1S/C78H152O11Si5/c1-37-63(47-48-64-58(9)66(86-94(38-2,39-3)40-4)53-78(82-64)51-50-54(5)65(83-78)52-57(8)85-90(29,30)74(17,18)19)45-43-41-42-44-55(6)70(87-91(31,32)75(20,21)22)59(10)68(80)61(12)72(89-93(35,36)77(26,27)28)62(13)69(81)60(11)71(88-92(33,34)76(23,24)25)56(7)46-49-67(79)84-73(14,15)16/h41-43,45-46,49,54-66,70-72H,37-40,44,47-48,50-53H2,1-36H3/b42-41+,45-43+,49-46+/t54-,55+,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,70-,71+,72-,78-/m0/s1.
What are the key properties of tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate?
tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate has a molecular weight of 1406.49 g/mol, XLogP of 22.45, 35 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4S,5R,6S,8R,9S,10S,12S,13S,14R,16E,18E,20R)-5,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-20-ethyl-4,6,8,10,12,14-hexamethyl-7,11-dioxodocosa-2,16,18-trienoate is sourced from PubChem (CID 11018744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).