(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one

C51H94O6Si3 — CID 139252523

IUPAC(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O[Si](CC)(CC)CC)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C51H94O6Si3/c1-22-26-29-39(7)48-43(11)49(57-59(20,21)51(15,16)17)42(10)35-37(5)34-41(9)47(56-58(18,19)50(12,13)14)40(8)32-33-44(55-60(23-2,24-3)25-4)36-45(52)38(6)30-27-28-31-46(53)54-48/h22,26-34,38-45,47-49,52H,1,23-25,35-36H2,2-21H3/b29-26-,30-27+,31-28-,33-32-,37-34-/t38-,39+,40+,41+,42+,43-,44-,45+,47+,48+,49-/m1/s1
InChIKeyPGEAHGYCEAPPIQ-YNHDMYHESA-N
MW887.56 g/mol
LogP14.40
Rot. Bonds12

About (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one

(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one (PubChem CID 139252523) has the molecular formula C51H94O6Si3 and a molecular weight of 887.56 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
PubChem CID139252523
Molecular FormulaC51H94O6Si3
Molecular Weight887.56 g/mol
Exact Mass886.64
IUPAC Name(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O[Si](CC)(CC)CC)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C51H94O6Si3/c1-22-26-29-39(7)48-43(11)49(57-59(20,21)51(15,16)17)42(10)35-37(5)34-41(9)47(56-58(18,19)50(12,13)14)40(8)32-33-44(55-60(23-2,24-3)25-4)36-45(52)38(6)30-27-28-31-46(53)54-48/h22,26-34,38-45,47-49,52H,1,23-25,35-36H2,2-21H3/b29-26-,30-27+,31-28-,33-32-,37-34-/t38-,39+,40+,41+,42+,43-,44-,45+,47+,48+,49-/m1/s1
InChIKeyPGEAHGYCEAPPIQ-YNHDMYHESA-N
XLogP14.40
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.56
LogP ≤ 514.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one (CID 139252523) is (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O[Si](CC)(CC)CC)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?
The InChIKey is PGEAHGYCEAPPIQ-YNHDMYHESA-N. The full InChI is InChI=1S/C51H94O6Si3/c1-22-26-29-39(7)48-43(11)49(57-59(20,21)51(15,16)17)42(10)35-37(5)34-41(9)47(56-58(18,19)50(12,13)14)40(8)32-33-44(55-60(23-2,24-3)25-4)36-45(52)38(6)30-27-28-31-46(53)54-48/h22,26-34,38-45,47-49,52H,1,23-25,35-36H2,2-21H3/b29-26-,30-27+,31-28-,33-32-,37-34-/t38-,39+,40+,41+,42+,43-,44-,45+,47+,48+,49-/m1/s1.
What are the key properties of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one has a molecular weight of 887.56 g/mol, XLogP of 14.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-7,13,15,17,19,21-hexamethyl-10-triethylsilyloxy-1-oxacyclodocosa-3,5,11,16-tetraen-2-one is sourced from PubChem (CID 139252523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).