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

C26H42O8 — CID 5281364

IUPAC(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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)CC1
InChIInChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14+,16-,18+,20+,21+,22-,23+,24+,25+,26+/m0/s1
InChIKeyFQPATHNUIPAADA-DLMZOKDTSA-N
MW482.61 g/mol
LogP0.88
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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,8R,9R,10R,11S,14S)-9-hydroxy-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 5281364) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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,8R,9R,10R,11S,14S)-9-hydroxy-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 CID5281364
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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)CC1
InChIInChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14+,16-,18+,20+,21+,22-,23+,24+,25+,26+/m0/s1
InChIKeyFQPATHNUIPAADA-DLMZOKDTSA-N
XLogP0.88
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 50.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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,8R,9R,10R,11S,14S)-9-hydroxy-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,8R,9R,10R,11S,14S)-9-hydroxy-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 5281364) is (2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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,8R,9R,10R,11S,14S)-9-hydroxy-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,8R,9R,10R,11S,14S)-9-hydroxy-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)CC1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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 FQPATHNUIPAADA-DLMZOKDTSA-N. The full InChI is InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14+,16-,18+,20+,21+,22-,23+,24+,25+,26+/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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,8R,9R,10R,11S,14S)-9-hydroxy-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 482.61 g/mol, XLogP of 0.88, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-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 5281364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).