(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one

C47H81NO6SSi2 — CID 10605556

IUPAC(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
SMILESCOc1ccc(CO[C@@H](C/C=C(/C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)/C(C)=C/c2csc(C)n2)cc1
InChIInChI=1S/C47H81NO6SSi2/c1-33(22-27-41(35(3)30-39-32-55-37(5)48-39)52-31-38-23-25-40(51-14)26-24-38)20-19-21-34(2)43(54-57(17,18)46(9,10)11)36(4)44(50)47(12,13)42(28-29-49)53-56(15,16)45(6,7)8/h22-26,30,32,34,36,41-43,49H,19-21,27-29,31H2,1-18H3/b33-22-,35-30+/t34-,36+,41-,42-,43-/m0/s1
InChIKeyIWSQPFYDCQXGAY-NVMWNWSSSA-N
MW844.40 g/mol
LogP12.99
Rot. Bonds23

About (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one

(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one (PubChem CID 10605556) has the molecular formula C47H81NO6SSi2 and a molecular weight of 844.40 g/mol. Its IUPAC name is (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
PubChem CID10605556
Molecular FormulaC47H81NO6SSi2
Molecular Weight844.40 g/mol
Exact Mass843.53
IUPAC Name(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
SMILESCOc1ccc(CO[C@@H](C/C=C(/C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)/C(C)=C/c2csc(C)n2)cc1
InChIInChI=1S/C47H81NO6SSi2/c1-33(22-27-41(35(3)30-39-32-55-37(5)48-39)52-31-38-23-25-40(51-14)26-24-38)20-19-21-34(2)43(54-57(17,18)46(9,10)11)36(4)44(50)47(12,13)42(28-29-49)53-56(15,16)45(6,7)8/h22-26,30,32,34,36,41-43,49H,19-21,27-29,31H2,1-18H3/b33-22-,35-30+/t34-,36+,41-,42-,43-/m0/s1
InChIKeyIWSQPFYDCQXGAY-NVMWNWSSSA-N
XLogP12.99
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.40
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one with MolForge

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Related Compounds

1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 3504418
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 71752741
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 57041556
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
CID 91579077
(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 6010139
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]cyclobutyl]-1-hydroxy-4,4,6,8-tetramethylundecan-5-one
CID 101143966
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 90785057
(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
CID 90813669
(2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one
CID 87696042
[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
CID 72723113
(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 57063705
propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate
CID 101110325

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The IUPAC name of (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one (CID 10605556) is (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one.
What is the SMILES notation for (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The canonical SMILES for (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one is COc1ccc(CO[C@@H](C/C=C(/C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)/C(C)=C/c2csc(C)n2)cc1.
What is the InChIKey of (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The InChIKey is IWSQPFYDCQXGAY-NVMWNWSSSA-N. The full InChI is InChI=1S/C47H81NO6SSi2/c1-33(22-27-41(35(3)30-39-32-55-37(5)48-39)52-31-38-23-25-40(51-14)26-24-38)20-19-21-34(2)43(54-57(17,18)46(9,10)11)36(4)44(50)47(12,13)42(28-29-49)53-56(15,16)45(6,7)8/h22-26,30,32,34,36,41-43,49H,19-21,27-29,31H2,1-18H3/b33-22-,35-30+/t34-,36+,41-,42-,43-/m0/s1.
What are the key properties of (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one has a molecular weight of 844.40 g/mol, XLogP of 12.99, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one is sourced from PubChem (CID 10605556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).