(19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene

C39H28F6O — CID 134840000

IUPAC(19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene
SMILESFC(F)(F)C12OC(C(F)(F)F)([C@H]3C4CC(C5C6c7ccccc7C(c7ccccc76)[C@@H]54)C31)[C@@H]1c3ccccc3-c3ccccc3C12
InChIInChI=1S/C39H28F6O/c40-38(41,42)36-32-24-15-7-1-9-18(24)19-10-2-8-16-25(19)33(32)37(46-36,39(43,44)45)35-27-17-26(34(35)36)30-28-20-11-3-5-13-22(20)29(31(27)30)23-14-6-4-12-21(23)28/h1-16,26-35H,17H2/t26?,27?,28?,29?,30-,31?,32+,33?,34-,35?,36?,37?/m0/s1
InChIKeyWOVPYOLEHPZOQZ-HSPSWECYSA-N
MW626.64 g/mol
LogP9.59
Rot. Bonds

About (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene

(19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene (PubChem CID 134840000) has the molecular formula C39H28F6O and a molecular weight of 626.64 g/mol. Its IUPAC name is (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene.

Molecular Properties

Compound Name(19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene
PubChem CID134840000
Molecular FormulaC39H28F6O
Molecular Weight626.64 g/mol
Exact Mass626.20
IUPAC Name(19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene
SMILESFC(F)(F)C12OC(C(F)(F)F)([C@H]3C4CC(C5C6c7ccccc7C(c7ccccc76)[C@@H]54)C31)[C@@H]1c3ccccc3-c3ccccc3C12
InChIInChI=1S/C39H28F6O/c40-38(41,42)36-32-24-15-7-1-9-18(24)19-10-2-8-16-25(19)33(32)37(46-36,39(43,44)45)35-27-17-26(34(35)36)30-28-20-11-3-5-13-22(20)29(31(27)30)23-14-6-4-12-21(23)28/h1-16,26-35H,17H2/t26?,27?,28?,29?,30-,31?,32+,33?,34-,35?,36?,37?/m0/s1
InChIKeyWOVPYOLEHPZOQZ-HSPSWECYSA-N
XLogP9.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene?
The IUPAC name of (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene (CID 134840000) is (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene.
What is the SMILES notation for (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene?
The canonical SMILES for (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene is FC(F)(F)C12OC(C(F)(F)F)([C@H]3C4CC(C5C6c7ccccc7C(c7ccccc76)[C@@H]54)C31)[C@@H]1c3ccccc3-c3ccccc3C12.
What is the InChIKey of (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene?
The InChIKey is WOVPYOLEHPZOQZ-HSPSWECYSA-N. The full InChI is InChI=1S/C39H28F6O/c40-38(41,42)36-32-24-15-7-1-9-18(24)19-10-2-8-16-25(19)33(32)37(46-36,39(43,44)45)35-27-17-26(34(35)36)30-28-20-11-3-5-13-22(20)29(31(27)30)23-14-6-4-12-21(23)28/h1-16,26-35H,17H2/t26?,27?,28?,29?,30-,31?,32+,33?,34-,35?,36?,37?/m0/s1.
What are the key properties of (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene?
(19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene has a molecular weight of 626.64 g/mol, XLogP of 9.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,21S,23R)-5,20-bis(trifluoromethyl)-38-oxaundecacyclo[22.6.6.13,22.15,20.02,23.04,21.06,19.07,12.013,18.025,30.031,36]octatriaconta-7,9,11,13,15,17,25,27,29,31,33,35-dodecaene is sourced from PubChem (CID 134840000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).