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

C36H45F5O5S — CID 15838949

IUPAC(2R,11S,12S,14S)-14-methyl-12-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3C13CCC2(O)CC3
InChIInChI=1S/C36H45F5O5S/c1-32-23-29(31-28-12-9-26(42)22-25(28)8-13-30(31)33(32)15-17-34(32,43)18-16-33)24-6-10-27(11-7-24)46-19-3-2-4-20-47(44,45)21-5-14-35(37,38)36(39,40)41/h6-7,9-12,22,29-31,42-43H,2-5,8,13-21,23H2,1H3/t29-,30-,31+,32+,33?,34?/m1/s1
InChIKeyGQQJTEPSFIOKLF-UIQKQUQUSA-N
MW684.81 g/mol
LogP8.48
Rot. Bonds12

About (2R,11S,12S,14S)-14-methyl-12-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol (PubChem CID 15838949) has the molecular formula C36H45F5O5S and a molecular weight of 684.81 g/mol. Its IUPAC name is (2R,11S,12S,14S)-14-methyl-12-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol
PubChem CID15838949
Molecular FormulaC36H45F5O5S
Molecular Weight684.81 g/mol
Exact Mass684.29
IUPAC Name(2R,11S,12S,14S)-14-methyl-12-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3C13CCC2(O)CC3
InChIInChI=1S/C36H45F5O5S/c1-32-23-29(31-28-12-9-26(42)22-25(28)8-13-30(31)33(32)15-17-34(32,43)18-16-33)24-6-10-27(11-7-24)46-19-3-2-4-20-47(44,45)21-5-14-35(37,38)36(39,40)41/h6-7,9-12,22,29-31,42-43H,2-5,8,13-21,23H2,1H3/t29-,30-,31+,32+,33?,34?/m1/s1
InChIKeyGQQJTEPSFIOKLF-UIQKQUQUSA-N
XLogP8.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 58.48
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'}

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

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Related Compounds

(11beta,17beta)-11-(4-((5-((4,4,5,5,5-Pentafluoropentyl)sulfonyl)pentyl)oxy)phenyl)estra-1,3,5(10)-triene-3,17-diol
CID 6918261
Fulvestrant sulfone
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(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10742925
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(1,1,2,2,2-pentafluoroethylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70694390
2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate
CID 10791122
(11S,13S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 9809825
(8R,9S,13S,14S,17R)-13-Methyl-17-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87627357
3-O-Methyl Fulvestrant
CID 131668050
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 18185656
(7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
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[(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
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CID 11158042
CID 11158042

Frequently Asked Questions

What is the IUPAC name of (2R,11S,12S,14S)-14-methyl-12-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol (CID 15838949) is (2R,11S,12S,14S)-14-methyl-12-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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(OCCCCCS(=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-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol?
The InChIKey is GQQJTEPSFIOKLF-UIQKQUQUSA-N. The full InChI is InChI=1S/C36H45F5O5S/c1-32-23-29(31-28-12-9-26(42)22-25(28)8-13-30(31)33(32)15-17-34(32,43)18-16-33)24-6-10-27(11-7-24)46-19-3-2-4-20-47(44,45)21-5-14-35(37,38)36(39,40)41/h6-7,9-12,22,29-31,42-43H,2-5,8,13-21,23H2,1H3/t29-,30-,31+,32+,33?,34?/m1/s1.
What are the key properties of (2R,11S,12S,14S)-14-methyl-12-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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 684.81 g/mol, XLogP of 8.48, 12 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-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]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 15838949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).