13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol

C36H22F6O4 — CID 135020483

IUPAC13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol
SMILESOc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)-c1cc(C(F)(F)F)ccc1OCCOc1ccc(C(F)(F)F)cc1-2
InChIInChI=1S/C36H22F6O4/c37-35(38,39)21-9-11-29-25(17-21)27-15-19-5-1-3-7-23(19)31(33(27)43)32-24-8-4-2-6-20(24)16-28(34(32)44)26-18-22(36(40,41)42)10-12-30(26)46-14-13-45-29/h1-12,15-18,43-44H,13-14H2
InChIKeyXFLGAUFDBCBRIG-UHFFFAOYSA-N
MW632.56 g/mol
LogP10.21
Rot. Bonds

About 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol

13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol (PubChem CID 135020483) has the molecular formula C36H22F6O4 and a molecular weight of 632.56 g/mol. Its IUPAC name is 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol.

Molecular Properties

Compound Name13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol
PubChem CID135020483
Molecular FormulaC36H22F6O4
Molecular Weight632.56 g/mol
Exact Mass632.14
IUPAC Name13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol
SMILESOc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)-c1cc(C(F)(F)F)ccc1OCCOc1ccc(C(F)(F)F)cc1-2
InChIInChI=1S/C36H22F6O4/c37-35(38,39)21-9-11-29-25(17-21)27-15-19-5-1-3-7-23(19)31(33(27)43)32-24-8-4-2-6-20(24)16-28(34(32)44)26-18-22(36(40,41)42)10-12-30(26)46-14-13-45-29/h1-12,15-18,43-44H,13-14H2
InChIKeyXFLGAUFDBCBRIG-UHFFFAOYSA-N
XLogP10.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol?
The IUPAC name of 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol (CID 135020483) is 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol.
What is the SMILES notation for 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol?
The canonical SMILES for 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol is Oc1c2cc3ccccc3c1-c1c(O)c(cc3ccccc13)-c1cc(C(F)(F)F)ccc1OCCOc1ccc(C(F)(F)F)cc1-2.
What is the InChIKey of 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol?
The InChIKey is XFLGAUFDBCBRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F6O4/c37-35(38,39)21-9-11-29-25(17-21)27-15-19-5-1-3-7-23(19)31(33(27)43)32-24-8-4-2-6-20(24)16-28(34(32)44)26-18-22(36(40,41)42)10-12-30(26)46-14-13-45-29/h1-12,15-18,43-44H,13-14H2.
What are the key properties of 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol?
13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol has a molecular weight of 632.56 g/mol, XLogP of 10.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,24-bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol is sourced from PubChem (CID 135020483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).