(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

C36H64O8Si — CID 59078287

IUPAC(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H64O8Si/c1-16-28-36(40,20-41-45(14,15)34(9,10)11)19-23(4)29(37)22(3)18-35(12,13)31(26(7)30(38)27(8)32(39)43-28)44-33-25(6)21(2)17-24(5)42-33/h19,21-22,24-28,31,33,40H,16-18,20H2,1-15H3/b23-19+/t21-,22+,24+,25+,26-,27+,28+,31+,33-,36+/m0/s1
InChIKeySKPFCRAVLNPZNK-NJZARXLHSA-N
MW652.99 g/mol
LogP7.28
Rot. Bonds6

About (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 59078287) has the molecular formula C36H64O8Si and a molecular weight of 652.99 g/mol. Its IUPAC name is (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

Compound Name(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID59078287
Molecular FormulaC36H64O8Si
Molecular Weight652.99 g/mol
Exact Mass652.44
IUPAC Name(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H64O8Si/c1-16-28-36(40,20-41-45(14,15)34(9,10)11)19-23(4)29(37)22(3)18-35(12,13)31(26(7)30(38)27(8)32(39)43-28)44-33-25(6)21(2)17-24(5)42-33/h19,21-22,24-28,31,33,40H,16-18,20H2,1-15H3/b23-19+/t21-,22+,24+,25+,26-,27+,28+,31+,33-,36+/m0/s1
InChIKeySKPFCRAVLNPZNK-NJZARXLHSA-N
XLogP7.28
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.99
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162882667
(3S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162886586
(3S,5R,6R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 59078290
(3R,4S,5S,6R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
CID 59078304
(3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 91168293
(2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5S,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-triethylsilyloxyoxan-2-yl]-2-hydroxy-3-methoxybutanoic acid
CID 134872485
(Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid
CID 134941946
(3R,5R,6R,9R,11E,13S,14R)-13,14-diethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 59078311
(3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 59078319
(3R,4S,5S,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-4,13-dihydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
CID 59078323
(3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
CID 59078342
(2R,3S,4E,7R,10R,11R,13R)-2-ethyl-3-hydroxy-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-ene-3-carbaldehyde
CID 59078343

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The IUPAC name of (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 59078287) is (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.
What is the SMILES notation for (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The canonical SMILES for (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is SKPFCRAVLNPZNK-NJZARXLHSA-N. The full InChI is InChI=1S/C36H64O8Si/c1-16-28-36(40,20-41-45(14,15)34(9,10)11)19-23(4)29(37)22(3)18-35(12,13)31(26(7)30(38)27(8)32(39)43-28)44-33-25(6)21(2)17-24(5)42-33/h19,21-22,24-28,31,33,40H,16-18,20H2,1-15H3/b23-19+/t21-,22+,24+,25+,26-,27+,28+,31+,33-,36+/m0/s1.
What are the key properties of (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 652.99 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,9R,11E,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 59078287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).