(2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol

C37H47F5O5S — CID 15838948

IUPAC(2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3C13CCC2(O)CC3
InChIInChI=1S/C37H47F5O5S/c1-33-24-30(32-29-13-10-27(43)23-26(29)9-14-31(32)34(33)16-18-35(33,44)19-17-34)25-7-11-28(12-8-25)47-20-4-2-3-5-21-48(45,46)22-6-15-36(38,39)37(40,41)42/h7-8,10-13,23,30-32,43-44H,2-6,9,14-22,24H2,1H3/t30-,31-,32+,33+,34?,35?/m1/s1
InChIKeyWRIZPTACWHSLAV-LGPNAYPYSA-N
MW698.83 g/mol
LogP8.87
Rot. Bonds13

About (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol

(2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol (PubChem CID 15838948) has the molecular formula C37H47F5O5S and a molecular weight of 698.83 g/mol. Its IUPAC name is (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol.

Molecular Properties

Compound Name(2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol
PubChem CID15838948
Molecular FormulaC37H47F5O5S
Molecular Weight698.83 g/mol
Exact Mass698.31
IUPAC Name(2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3C13CCC2(O)CC3
InChIInChI=1S/C37H47F5O5S/c1-33-24-30(32-29-13-10-27(43)23-26(29)9-14-31(32)34(33)16-18-35(33,44)19-17-34)25-7-11-28(12-8-25)47-20-4-2-3-5-21-48(45,46)22-6-15-36(38,39)37(40,41)42/h7-8,10-13,23,30-32,43-44H,2-6,9,14-22,24H2,1H3/t30-,31-,32+,33+,34?,35?/m1/s1
InChIKeyWRIZPTACWHSLAV-LGPNAYPYSA-N
XLogP8.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol?
The IUPAC name of (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol (CID 15838948) is (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol.
What is the SMILES notation for (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol?
The canonical SMILES for (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol is C[C@]12C[C@H](c3ccc(OCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3C13CCC2(O)CC3.
What is the InChIKey of (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol?
The InChIKey is WRIZPTACWHSLAV-LGPNAYPYSA-N. The full InChI is InChI=1S/C37H47F5O5S/c1-33-24-30(32-29-13-10-27(43)23-26(29)9-14-31(32)34(33)16-18-35(33,44)19-17-34)25-7-11-28(12-8-25)47-20-4-2-3-5-21-48(45,46)22-6-15-36(38,39)37(40,41)42/h7-8,10-13,23,30-32,43-44H,2-6,9,14-22,24H2,1H3/t30-,31-,32+,33+,34?,35?/m1/s1.
What are the key properties of (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol?
(2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol has a molecular weight of 698.83 g/mol, XLogP of 8.87, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol is sourced from PubChem (CID 15838948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).