(3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid

C82H152N2O10S4Si5 — CID 158376105

IUPAC(3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid
SMILESC/C(=C/C[C@H](O)/C(C)=C/c1csc(C)n1)C/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)SC(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)C/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)SC(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H83NO5S2Si3.C38H69NO5S2Si2/c1-31(26-27-37(48-53(17,18)41(6,7)8)33(3)28-36-30-51-35(5)45-36)24-23-25-32(2)40(50-55(21,22)43(12,13)14)34(4)52-44(15,16)38(29-39(46)47)49-54(19,20)42(9,10)11;1-26(21-22-32(40)28(3)23-31-25-45-30(5)39-31)19-18-20-27(2)35(44-48(16,17)37(9,10)11)29(4)46-38(12,13)33(24-34(41)42)43-47(14,15)36(6,7)8/h23,25-26,28,30,32,34,37-38,40H,24,27,29H2,1-22H3,(H,46,47);18,20-21,23,25,27,29,32-33,35,40H,19,22,24H2,1-17H3,(H,41,42)/b25-23-,31-26-,33-28+;20-18-,26-21-,28-23+/t32-,34+,37-,38+,40-;27-,29+,32-,33+,35-/m00/s1
InChIKeyGVFFLEHYBZHDMQ-KOBUZMKESA-N
MW1594.82 g/mol
LogP25.61
Rot. Bonds38

About (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid

(3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid (PubChem CID 158376105) has the molecular formula C82H152N2O10S4Si5 and a molecular weight of 1594.82 g/mol. Its IUPAC name is (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid
PubChem CID158376105
Molecular FormulaC82H152N2O10S4Si5
Molecular Weight1594.82 g/mol
Exact Mass1592.92
IUPAC Name(3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid
SMILESC/C(=C/C[C@H](O)/C(C)=C/c1csc(C)n1)C/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)SC(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)C/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)SC(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H83NO5S2Si3.C38H69NO5S2Si2/c1-31(26-27-37(48-53(17,18)41(6,7)8)33(3)28-36-30-51-35(5)45-36)24-23-25-32(2)40(50-55(21,22)43(12,13)14)34(4)52-44(15,16)38(29-39(46)47)49-54(19,20)42(9,10)11;1-26(21-22-32(40)28(3)23-31-25-45-30(5)39-31)19-18-20-27(2)35(44-48(16,17)37(9,10)11)29(4)46-38(12,13)33(24-34(41)42)43-47(14,15)36(6,7)8/h23,25-26,28,30,32,34,37-38,40H,24,27,29H2,1-22H3,(H,46,47);18,20-21,23,25,27,29,32-33,35,40H,19,22,24H2,1-17H3,(H,41,42)/b25-23-,31-26-,33-28+;20-18-,26-21-,28-23+/t32-,34+,37-,38+,40-;27-,29+,32-,33+,35-/m00/s1
InChIKeyGVFFLEHYBZHDMQ-KOBUZMKESA-N
XLogP25.61
TPSA166.76 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001594.82
LogP ≤ 525.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid?
The IUPAC name of (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid (CID 158376105) is (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid.
What is the SMILES notation for (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid?
The canonical SMILES for (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid is C/C(=C/C[C@H](O)/C(C)=C/c1csc(C)n1)C/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)SC(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)C/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)SC(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid?
The InChIKey is GVFFLEHYBZHDMQ-KOBUZMKESA-N. The full InChI is InChI=1S/C44H83NO5S2Si3.C38H69NO5S2Si2/c1-31(26-27-37(48-53(17,18)41(6,7)8)33(3)28-36-30-51-35(5)45-36)24-23-25-32(2)40(50-55(21,22)43(12,13)14)34(4)52-44(15,16)38(29-39(46)47)49-54(19,20)42(9,10)11;1-26(21-22-32(40)28(3)23-31-25-45-30(5)39-31)19-18-20-27(2)35(44-48(16,17)37(9,10)11)29(4)46-38(12,13)33(24-34(41)42)43-47(14,15)36(6,7)8/h23,25-26,28,30,32,34,37-38,40H,24,27,29H2,1-22H3,(H,46,47);18,20-21,23,25,27,29,32-33,35,40H,19,22,24H2,1-17H3,(H,41,42)/b25-23-,31-26-,33-28+;20-18-,26-21-,28-23+/t32-,34+,37-,38+,40-;27-,29+,32-,33+,35-/m00/s1.
What are the key properties of (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid?
(3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid has a molecular weight of 1594.82 g/mol, XLogP of 25.61, 38 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid is sourced from PubChem (CID 158376105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).