(2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid

C42H66O9Si — CID 11657784

IUPAC(2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid
SMILESC=C(C)CC[C@@H](C[C@@H](C[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)C(=O)O)O[Si](CC)(CC)CC)OC(C)=O)OCc1ccc(OC)cc1
InChIInChI=1S/C42H66O9Si/c1-11-52(12-2,13-3)51-39(21-15-31(6)41(32(7)42(44)45)49-29-35-18-24-37(47-10)25-19-35)27-40(50-33(8)43)26-38(20-14-30(4)5)48-28-34-16-22-36(46-9)23-17-34/h16-19,22-25,31-32,38-41H,4,11-15,20-21,26-29H2,1-3,5-10H3,(H,44,45)/t31-,32+,38+,39+,40+,41+/m1/s1
InChIKeyMLHLRXAJGYLLDW-KAHFTSKDSA-N
MW743.07 g/mol
LogP9.77
Rot. Bonds27

About (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid

(2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid (PubChem CID 11657784) has the molecular formula C42H66O9Si and a molecular weight of 743.07 g/mol. Its IUPAC name is (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid.

Molecular Properties

Compound Name(2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid
PubChem CID11657784
Molecular FormulaC42H66O9Si
Molecular Weight743.07 g/mol
Exact Mass742.45
IUPAC Name(2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid
SMILESC=C(C)CC[C@@H](C[C@@H](C[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)C(=O)O)O[Si](CC)(CC)CC)OC(C)=O)OCc1ccc(OC)cc1
InChIInChI=1S/C42H66O9Si/c1-11-52(12-2,13-3)51-39(21-15-31(6)41(32(7)42(44)45)49-29-35-18-24-37(47-10)25-19-35)27-40(50-33(8)43)26-38(20-14-30(4)5)48-28-34-16-22-36(46-9)23-17-34/h16-19,22-25,31-32,38-41H,4,11-15,20-21,26-29H2,1-3,5-10H3,(H,44,45)/t31-,32+,38+,39+,40+,41+/m1/s1
InChIKeyMLHLRXAJGYLLDW-KAHFTSKDSA-N
XLogP9.77
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.07
LogP ≤ 59.77
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 (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid?
The IUPAC name of (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid (CID 11657784) is (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid.
What is the SMILES notation for (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid?
The canonical SMILES for (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid is C=C(C)CC[C@@H](C[C@@H](C[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)C(=O)O)O[Si](CC)(CC)CC)OC(C)=O)OCc1ccc(OC)cc1.
What is the InChIKey of (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid?
The InChIKey is MLHLRXAJGYLLDW-KAHFTSKDSA-N. The full InChI is InChI=1S/C42H66O9Si/c1-11-52(12-2,13-3)51-39(21-15-31(6)41(32(7)42(44)45)49-29-35-18-24-37(47-10)25-19-35)27-40(50-33(8)43)26-38(20-14-30(4)5)48-28-34-16-22-36(46-9)23-17-34/h16-19,22-25,31-32,38-41H,4,11-15,20-21,26-29H2,1-3,5-10H3,(H,44,45)/t31-,32+,38+,39+,40+,41+/m1/s1.
What are the key properties of (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid?
(2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid has a molecular weight of 743.07 g/mol, XLogP of 9.77, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,7S,9S,11S)-9-acetyloxy-3,11-bis[(4-methoxyphenyl)methoxy]-2,4,14-trimethyl-7-triethylsilyloxypentadec-14-enoic acid is sourced from PubChem (CID 11657784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).