(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one

C43H64O7Si — CID 15606009

IUPAC(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one
SMILESCCCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(O)(CC(=O)O1)O2
InChIInChI=1S/C43H64O7Si/c1-10-11-14-19-33-25-24-30(2)39(45)42(8,9)40(46)32(4)26-31(3)37-27-34(28-43(47,49-37)29-38(44)48-33)50-51(41(5,6)7,35-20-15-12-16-21-35)36-22-17-13-18-23-36/h12-13,15-18,20-24,26,32-34,37,39-40,45-47H,10-11,14,19,25,27-29H2,1-9H3/b30-24+,31-26+/t32-,33+,34-,37-,39+,40-,43?/m0/s1
InChIKeyBCUGXKJSIOPDEM-FVNQYQGFSA-N
MW721.06 g/mol
LogP7.36
Rot. Bonds8

About (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one

(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one (PubChem CID 15606009) has the molecular formula C43H64O7Si and a molecular weight of 721.06 g/mol. Its IUPAC name is (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one.

Molecular Properties

Compound Name(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one
PubChem CID15606009
Molecular FormulaC43H64O7Si
Molecular Weight721.06 g/mol
Exact Mass720.44
IUPAC Name(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one
SMILESCCCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(O)(CC(=O)O1)O2
InChIInChI=1S/C43H64O7Si/c1-10-11-14-19-33-25-24-30(2)39(45)42(8,9)40(46)32(4)26-31(3)37-27-34(28-43(47,49-37)29-38(44)48-33)50-51(41(5,6)7,35-20-15-12-16-21-35)36-22-17-13-18-23-36/h12-13,15-18,20-24,26,32-34,37,39-40,45-47H,10-11,14,19,25,27-29H2,1-9H3/b30-24+,31-26+/t32-,33+,34-,37-,39+,40-,43?/m0/s1
InChIKeyBCUGXKJSIOPDEM-FVNQYQGFSA-N
XLogP7.36
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.06
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one with MolForge

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Related Compounds

3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
CID 14569029
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 11342644
(4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14677882
(4R,6S)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14677883
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one
CID 15056960
(4R,6S)-6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 53860413
(4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one
CID 57096005
(4R,6S)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one
CID 57292167
(4S,6R)-6-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67901016
6-[2-[4-[Tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67938366
6-[3-[Bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one
CID 76414383

Frequently Asked Questions

What is the IUPAC name of (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one?
The IUPAC name of (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one (CID 15606009) is (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one.
What is the SMILES notation for (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one?
The canonical SMILES for (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one is CCCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(O)(CC(=O)O1)O2.
What is the InChIKey of (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one?
The InChIKey is BCUGXKJSIOPDEM-FVNQYQGFSA-N. The full InChI is InChI=1S/C43H64O7Si/c1-10-11-14-19-33-25-24-30(2)39(45)42(8,9)40(46)32(4)26-31(3)37-27-34(28-43(47,49-37)29-38(44)48-33)50-51(41(5,6)7,35-20-15-12-16-21-35)36-22-17-13-18-23-36/h12-13,15-18,20-24,26,32-34,37,39-40,45-47H,10-11,14,19,25,27-29H2,1-9H3/b30-24+,31-26+/t32-,33+,34-,37-,39+,40-,43?/m0/s1.
What are the key properties of (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one?
(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one has a molecular weight of 721.06 g/mol, XLogP of 7.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one is sourced from PubChem (CID 15606009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).