(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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

C26H42O9 — CID 101107433

IUPAC(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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
SMILESCC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@@H](CO)/C3=C/[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C26H42O9/c1-11(2)15-7-18(29)26(4)8-16-13(9-27)5-6-14(16)12(3)20(30)24(19(15)26)35-25-23(33)22(32)21(31)17(10-28)34-25/h8,11-14,17-18,20-25,27-33H,5-7,9-10H2,1-4H3/b16-8-/t12-,13+,14+,17-,18+,20-,21-,22+,23-,24-,25-,26+/m1/s1
InChIKeyFWRFNWPJPOPNDJ-UIJCHGFXSA-N
MW498.61 g/mol
LogP-0.15
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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 101107433) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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 CID101107433
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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
SMILESCC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@@H](CO)/C3=C/[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C26H42O9/c1-11(2)15-7-18(29)26(4)8-16-13(9-27)5-6-14(16)12(3)20(30)24(19(15)26)35-25-23(33)22(32)21(31)17(10-28)34-25/h8,11-14,17-18,20-25,27-33H,5-7,9-10H2,1-4H3/b16-8-/t12-,13+,14+,17-,18+,20-,21-,22+,23-,24-,25-,26+/m1/s1
InChIKeyFWRFNWPJPOPNDJ-UIJCHGFXSA-N
XLogP-0.15
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 5-0.15
H-Bond Donors ≤ 57
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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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 101107433) is (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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 CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@@H](CO)/C3=C/[C@@]2(C)[C@@H](O)C1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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 FWRFNWPJPOPNDJ-UIJCHGFXSA-N. The full InChI is InChI=1S/C26H42O9/c1-11(2)15-7-18(29)26(4)8-16-13(9-27)5-6-14(16)12(3)20(30)24(19(15)26)35-25-23(33)22(32)21(31)17(10-28)34-25/h8,11-14,17-18,20-25,27-33H,5-7,9-10H2,1-4H3/b16-8-/t12-,13+,14+,17-,18+,20-,21-,22+,23-,24-,25-,26+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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 498.61 g/mol, XLogP of -0.15, 5 rotatable bonds, 7 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,14R)-4,9-dihydroxy-14-(hydroxymethyl)-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 101107433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).