(4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one

C40H80O5Si3 — CID 135018419

IUPAC(4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one
SMILESC=CC[C@@H](CC(=C)CC(=O)[C@@](C)(/C=C/C[C@H](C)[C@H](O)C[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H80O5Si3/c1-20-25-35(44-47(18,19)39(12,13)14)28-31(5)29-37(42)40(15,45-48(21-2,22-3)23-4)27-24-26-32(6)36(41)30-33(7)34(8)43-46(16,17)38(9,10)11/h20,24,27,32-36,41H,1,5,21-23,25-26,28-30H2,2-4,6-19H3/b27-24+/t32-,33-,34-,35-,36+,40+/m0/s1
InChIKeyZPJQXNNEFQPMJY-FGMMRTBUSA-N
MW725.33 g/mol
LogP12.02
Rot. Bonds23

About (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one

(4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one (PubChem CID 135018419) has the molecular formula C40H80O5Si3 and a molecular weight of 725.33 g/mol. Its IUPAC name is (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one.

Molecular Properties

Compound Name(4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one
PubChem CID135018419
Molecular FormulaC40H80O5Si3
Molecular Weight725.33 g/mol
Exact Mass724.53
IUPAC Name(4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one
SMILESC=CC[C@@H](CC(=C)CC(=O)[C@@](C)(/C=C/C[C@H](C)[C@H](O)C[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H80O5Si3/c1-20-25-35(44-47(18,19)39(12,13)14)28-31(5)29-37(42)40(15,45-48(21-2,22-3)23-4)27-24-26-32(6)36(41)30-33(7)34(8)43-46(16,17)38(9,10)11/h20,24,27,32-36,41H,1,5,21-23,25-26,28-30H2,2-4,6-19H3/b27-24+/t32-,33-,34-,35-,36+,40+/m0/s1
InChIKeyZPJQXNNEFQPMJY-FGMMRTBUSA-N
XLogP12.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.33
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one with MolForge

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Related Compounds

(3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one
CID 25108383
(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
[(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate
CID 135018305
[(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate
CID 135018420
(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one
CID 57087644
(2S)-6-[2-[butyl(dimethyl)silyl]oxyethylidene]-2-(5-hydroxy-4,8-dimethylnon-7-enyl)-2-methyloxepan-3-one
CID 70621849
cis-(3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-hydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
CID 71168205
(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)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 11197603
(E,2S,3S,4R,5S,6S,8S,11S,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one
CID 46894513
(E,2S,3S,4R,5S,6S,8S,11R,12R,13S,14R,15S,16S)-1,3,5,8,13,15-hexakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,12,14,16,18-heptamethylicos-18-en-9-one
CID 46896212
(4R,5S,11S,12R,13E,15E)-17-[tert-butyl(dimethyl)silyl]oxy-5,11,15-trimethyl-4,12-bis(triethylsilyloxy)heptadeca-1,13,15-trien-8-one
CID 49793448

Frequently Asked Questions

What is the IUPAC name of (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one?
The IUPAC name of (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one (CID 135018419) is (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one.
What is the SMILES notation for (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one?
The canonical SMILES for (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one is C=CC[C@@H](CC(=C)CC(=O)[C@@](C)(/C=C/C[C@H](C)[C@H](O)C[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one?
The InChIKey is ZPJQXNNEFQPMJY-FGMMRTBUSA-N. The full InChI is InChI=1S/C40H80O5Si3/c1-20-25-35(44-47(18,19)39(12,13)14)28-31(5)29-37(42)40(15,45-48(21-2,22-3)23-4)27-24-26-32(6)36(41)30-33(7)34(8)43-46(16,17)38(9,10)11/h20,24,27,32-36,41H,1,5,21-23,25-26,28-30H2,2-4,6-19H3/b27-24+/t32-,33-,34-,35-,36+,40+/m0/s1.
What are the key properties of (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one?
(4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one has a molecular weight of 725.33 g/mol, XLogP of 12.02, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one is sourced from PubChem (CID 135018419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).