(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H44O9 — CID 71511032

IUPAC(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
InChIInChI=1S/C27H44O9/c1-12(2)16-8-19(29)27(4)9-17-14(11-34-5)6-7-15(17)13(3)21(30)25(20(16)27)36-26-24(33)23(32)22(31)18(10-28)35-26/h9,12-15,18-19,21-26,28-33H,6-8,10-11H2,1-5H3/b17-9-/t13-,14-,15+,18-,19+,21-,22-,23+,24-,25-,26-,27+/m1/s1
InChIKeyVOMYWCJIBGWNMX-ODELHIPGSA-N
MW512.64 g/mol
LogP0.50
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71511032) has the molecular formula C27H44O9 and a molecular weight of 512.64 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71511032
Molecular FormulaC27H44O9
Molecular Weight512.64 g/mol
Exact Mass512.30
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
InChIInChI=1S/C27H44O9/c1-12(2)16-8-19(29)27(4)9-17-14(11-34-5)6-7-15(17)13(3)21(30)25(20(16)27)36-26-24(33)23(32)22(31)18(10-28)35-26/h9,12-15,18-19,21-26,28-33H,6-8,10-11H2,1-5H3/b17-9-/t13-,14-,15+,18-,19+,21-,22-,23+,24-,25-,26-,27+/m1/s1
InChIKeyVOMYWCJIBGWNMX-ODELHIPGSA-N
XLogP0.50
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71511032) is (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)C[C@@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VOMYWCJIBGWNMX-ODELHIPGSA-N. The full InChI is InChI=1S/C27H44O9/c1-12(2)16-8-19(29)27(4)9-17-14(11-34-5)6-7-15(17)13(3)21(30)25(20(16)27)36-26-24(33)23(32)22(31)18(10-28)35-26/h9,12-15,18-19,21-26,28-33H,6-8,10-11H2,1-5H3/b17-9-/t13-,14-,15+,18-,19+,21-,22-,23+,24-,25-,26-,27+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 512.64 g/mol, XLogP of 0.50, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71511032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).