(12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol

C36H57F3O9 — CID 143933093

IUPAC(12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol
SMILESCC1CCC2[C@H](C)CC[C@H]3C(C)C(OCCCCCOCC4=C(C(F)(F)F)OC5O[C@@](C)(O)CCC6C(C)CCC4C56O)OC(O1)[C@@]23O
InChIInChI=1S/C36H57F3O9/c1-20-9-12-27-23(4)30(47-31-34(27,41)25(20)14-11-22(3)45-31)44-18-8-6-7-17-43-19-24-28-13-10-21(2)26-15-16-33(5,40)48-32(35(26,28)42)46-29(24)36(37,38)39/h20-23,25-28,30-32,40-42H,6-19H2,1-5H3/t20-,21?,22?,23?,25?,26?,27+,28?,30?,31?,32?,33-,34-,35?/m1/s1
InChIKeyVMJJGAOZHIHBPS-SIIAJMCOSA-N
MW690.84 g/mol
LogP6.19
Rot. Bonds9

About (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol

(12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol (PubChem CID 143933093) has the molecular formula C36H57F3O9 and a molecular weight of 690.84 g/mol. Its IUPAC name is (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol.

Molecular Properties

Compound Name(12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol
PubChem CID143933093
Molecular FormulaC36H57F3O9
Molecular Weight690.84 g/mol
Exact Mass690.40
IUPAC Name(12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol
SMILESCC1CCC2[C@H](C)CC[C@H]3C(C)C(OCCCCCOCC4=C(C(F)(F)F)OC5O[C@@](C)(O)CCC6C(C)CCC4C56O)OC(O1)[C@@]23O
InChIInChI=1S/C36H57F3O9/c1-20-9-12-27-23(4)30(47-31-34(27,41)25(20)14-11-22(3)45-31)44-18-8-6-7-17-43-19-24-28-13-10-21(2)26-15-16-33(5,40)48-32(35(26,28)42)46-29(24)36(37,38)39/h20-23,25-28,30-32,40-42H,6-19H2,1-5H3/t20-,21?,22?,23?,25?,26?,27+,28?,30?,31?,32?,33-,34-,35?/m1/s1
InChIKeyVMJJGAOZHIHBPS-SIIAJMCOSA-N
XLogP6.19
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol?
The IUPAC name of (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol (CID 143933093) is (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol.
What is the SMILES notation for (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol?
The canonical SMILES for (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol is CC1CCC2[C@H](C)CC[C@H]3C(C)C(OCCCCCOCC4=C(C(F)(F)F)OC5O[C@@](C)(O)CCC6C(C)CCC4C56O)OC(O1)[C@@]23O.
What is the InChIKey of (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol?
The InChIKey is VMJJGAOZHIHBPS-SIIAJMCOSA-N. The full InChI is InChI=1S/C36H57F3O9/c1-20-9-12-27-23(4)30(47-31-34(27,41)25(20)14-11-22(3)45-31)44-18-8-6-7-17-43-19-24-28-13-10-21(2)26-15-16-33(5,40)48-32(35(26,28)42)46-29(24)36(37,38)39/h20-23,25-28,30-32,40-42H,6-19H2,1-5H3/t20-,21?,22?,23?,25?,26?,27+,28?,30?,31?,32?,33-,34-,35?/m1/s1.
What are the key properties of (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol?
(12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol has a molecular weight of 690.84 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-4-[5-[[(5S,8R,14R)-14-hydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]pentoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol is sourced from PubChem (CID 143933093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).