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

C32H51FO9 — CID 177444139

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

(2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol (PubChem CID 177444139) has the molecular formula C32H51FO9 and a molecular weight of 598.75 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
• PubChem CID: 177444139
• Molecular Formula: C32H51FO9
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.35
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
• SMILES: C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@@H](C)CF)C[C@H](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]1O
• InChI: InChI=1S/C32H51FO9/c1-8-31(4,5)40-15-22-26(36)27(37)28(38)30(41-22)42-29-24-20(16(2)13-33)11-23(34)32(24,6)12-21-18(14-39-7)9-10-19(21)17(3)25(29)35/h8,12,16-19,22-23,25-30,34-38H,1,9-11,13-15H2,2-7H3/t16-,17+,18+,19-,22+,23-,25+,26+,27-,28+,29+,30+,32-/m0/s1
• InChIKey: MZTSTNXSGDDXKT-SWDYYQHLSA-N
• XLogP: 2.44
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol (CID 177444139) is (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol is C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@@H](C)CF)C[C@H](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]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol?

The InChIKey is MZTSTNXSGDDXKT-SWDYYQHLSA-N. The full InChI is InChI=1S/C32H51FO9/c1-8-31(4,5)40-15-22-26(36)27(37)28(38)30(41-22)42-29-24-20(16(2)13-33)11-23(34)32(24,6)12-21-18(14-39-7)9-10-19(21)17(3)25(29)35/h8,12,16-19,22-23,25-30,34-38H,1,9-11,13-15H2,2-7H3/t16-,17+,18+,19-,22+,23-,25+,26+,27-,28+,29+,30+,32-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol has a molecular weight of 598.75 g/mol, XLogP of 2.44, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 177444139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).