[(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate

C35H46O9S — CID 11193041

IUPAC[(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
SMILESCCS[C@]12C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]1C[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)CC[C@H]1O2
InChIInChI=1S/C35H46O9S/c1-4-45-35-20-32(40-22-27-13-9-6-10-14-27)29(17-18-38-21-26-11-7-5-8-12-26)43-34(35)19-31-30(44-35)16-15-28(41-25(3)37)33(42-31)23-39-24(2)36/h5-14,28-34H,4,15-23H2,1-3H3/t28-,29-,30+,31-,32+,33+,34+,35+/m0/s1
InChIKeyBGQRCSYGJJKRQJ-NGYFCSIDSA-N
MW642.81 g/mol
LogP5.62
Rot. Bonds13

About [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate

[(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate (PubChem CID 11193041) has the molecular formula C35H46O9S and a molecular weight of 642.81 g/mol. Its IUPAC name is [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
PubChem CID11193041
Molecular FormulaC35H46O9S
Molecular Weight642.81 g/mol
Exact Mass642.29
IUPAC Name[(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
SMILESCCS[C@]12C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]1C[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)CC[C@H]1O2
InChIInChI=1S/C35H46O9S/c1-4-45-35-20-32(40-22-27-13-9-6-10-14-27)29(17-18-38-21-26-11-7-5-8-12-26)43-34(35)19-31-30(44-35)16-15-28(41-25(3)37)33(42-31)23-39-24(2)36/h5-14,28-34H,4,15-23H2,1-3H3/t28-,29-,30+,31-,32+,33+,34+,35+/m0/s1
InChIKeyBGQRCSYGJJKRQJ-NGYFCSIDSA-N
XLogP5.62
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.81
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate?
The IUPAC name of [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate (CID 11193041) is [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate?
The canonical SMILES for [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate is CCS[C@]12C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]1C[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)CC[C@H]1O2.
What is the InChIKey of [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate?
The InChIKey is BGQRCSYGJJKRQJ-NGYFCSIDSA-N. The full InChI is InChI=1S/C35H46O9S/c1-4-45-35-20-32(40-22-27-13-9-6-10-14-27)29(17-18-38-21-26-11-7-5-8-12-26)43-34(35)19-31-30(44-35)16-15-28(41-25(3)37)33(42-31)23-39-24(2)36/h5-14,28-34H,4,15-23H2,1-3H3/t28-,29-,30+,31-,32+,33+,34+,35+/m0/s1.
What are the key properties of [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate?
[(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate has a molecular weight of 642.81 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-ethylsulfanyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate is sourced from PubChem (CID 11193041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).