(1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one

C42H79IO5Si2 — CID 139252531

IUPAC(1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one
SMILESC=C/C=C\[C@H](C)[C@H](O)[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](C)CCC(=O)C[C@H](O)[C@H](C)/C=C/I
InChIInChI=1S/C42H79IO5Si2/c1-19-20-21-31(4)38(46)35(8)40(48-50(17,18)42(12,13)14)34(7)27-29(2)26-33(6)39(47-49(15,16)41(9,10)11)32(5)22-23-36(44)28-37(45)30(3)24-25-43/h19-21,24-26,30-35,37-40,45-46H,1,22-23,27-28H2,2-18H3/b21-20-,25-24+,29-26-/t30-,31+,32+,33+,34+,35-,37+,38+,39+,40-/m1/s1
InChIKeyGWQLQNJTUOKODS-UVSLYFDZSA-N
MW847.16 g/mol
LogP12.07
Rot. Bonds22

About (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one

(1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one (PubChem CID 139252531) has the molecular formula C42H79IO5Si2 and a molecular weight of 847.16 g/mol. Its IUPAC name is (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one.

Molecular Properties

Compound Name(1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one
PubChem CID139252531
Molecular FormulaC42H79IO5Si2
Molecular Weight847.16 g/mol
Exact Mass846.45
IUPAC Name(1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one
SMILESC=C/C=C\[C@H](C)[C@H](O)[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](C)CCC(=O)C[C@H](O)[C@H](C)/C=C/I
InChIInChI=1S/C42H79IO5Si2/c1-19-20-21-31(4)38(46)35(8)40(48-50(17,18)42(12,13)14)34(7)27-29(2)26-33(6)39(47-49(15,16)41(9,10)11)32(5)22-23-36(44)28-37(45)30(3)24-25-43/h19-21,24-26,30-35,37-40,45-46H,1,22-23,27-28H2,2-18H3/b21-20-,25-24+,29-26-/t30-,31+,32+,33+,34+,35-,37+,38+,39+,40-/m1/s1
InChIKeyGWQLQNJTUOKODS-UVSLYFDZSA-N
XLogP12.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.16
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one with MolForge

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Related Compounds

(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[(1,1-dimethylethyl) dimethylsilyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethyl-5,13,15-hexadecatrienal
CID 86760454
(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
CID 25108385
(3Z,5S,6S,7R,9S,11Z,13S,14R,15S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-6-trimethylsilyloxyhexadeca-1,3,11-trien-8-one
CID 134950439
(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one
CID 134957305
(3Z,5S,6S,7S,8Z,15S,16Z)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one
CID 58822531
(3Z,5S,6S,7S,8Z,11 S,12R,13R,14S,15S,16Z)-1-cyclopentyl-6,12-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-3,8,16,18-nonadecatetraen-2-one
CID 86596749
(8S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal
CID 88063303
(3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13-dienal
CID 89359711
(5S,6S,7S,11S,12R,13R,14S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-2-one
CID 90685144
(6R,7S,15S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-1-cyclopentyl-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-4,8,16,18-tetraen-2-one
CID 91230722
(2R,3R,4S,8S,9R,10R,11S,12S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienal
CID 91352686
(E,2R,3R,4S,6S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-7-hydroxy-11-iodo-4,6,8-trimethylundec-10-en-5-one
CID 11040198

Frequently Asked Questions

What is the IUPAC name of (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one?
The IUPAC name of (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one (CID 139252531) is (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one.
What is the SMILES notation for (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one?
The canonical SMILES for (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one is C=C/C=C\[C@H](C)[C@H](O)[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](C)CCC(=O)C[C@H](O)[C@H](C)/C=C/I.
What is the InChIKey of (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one?
The InChIKey is GWQLQNJTUOKODS-UVSLYFDZSA-N. The full InChI is InChI=1S/C42H79IO5Si2/c1-19-20-21-31(4)38(46)35(8)40(48-50(17,18)42(12,13)14)34(7)27-29(2)26-33(6)39(47-49(15,16)41(9,10)11)32(5)22-23-36(44)28-37(45)30(3)24-25-43/h19-21,24-26,30-35,37-40,45-46H,1,22-23,27-28H2,2-18H3/b21-20-,25-24+,29-26-/t30-,31+,32+,33+,34+,35-,37+,38+,39+,40-/m1/s1.
What are the key properties of (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one?
(1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one has a molecular weight of 847.16 g/mol, XLogP of 12.07, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one is sourced from PubChem (CID 139252531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).