[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

C38H58O13 — CID 163191056

IUPAC[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
SMILESC=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](OC(C)=O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-34(49-23(6)41)32(43)33(44)36(50-28)51-35-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(35)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33+,34-,35-,36-,38+/m1/s1
InChIKeyIIWRLSRMIDNJKG-GVLWIQEOSA-N
MW722.87 g/mol
LogP3.18
Rot. Bonds13

About [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (PubChem CID 163191056) has the molecular formula C38H58O13 and a molecular weight of 722.87 g/mol. Its IUPAC name is [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
PubChem CID163191056
Molecular FormulaC38H58O13
Molecular Weight722.87 g/mol
Exact Mass722.39
IUPAC Name[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
SMILESC=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](OC(C)=O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-34(49-23(6)41)32(43)33(44)36(50-28)51-35-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(35)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33+,34-,35-,36-,38+/m1/s1
InChIKeyIIWRLSRMIDNJKG-GVLWIQEOSA-N
XLogP3.18
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (CID 163191056) is [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](OC(C)=O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
The InChIKey is IIWRLSRMIDNJKG-GVLWIQEOSA-N. The full InChI is InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-34(49-23(6)41)32(43)33(44)36(50-28)51-35-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(35)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33+,34-,35-,36-,38+/m1/s1.
What are the key properties of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate has a molecular weight of 722.87 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is sourced from PubChem (CID 163191056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).