(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C46H57F5O3S — CID 25209538

IUPAC(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC[C@]12C[C@H](CC/C=C/CCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1
InChIInChI=1S/C46H57F5O3S/c1-44-31-37(20-13-5-3-2-4-6-14-28-55(52)29-15-27-45(47,48)46(49,50)51)43-39-24-22-38(53-32-34-16-9-7-10-17-34)30-36(39)21-23-40(43)41(44)25-26-42(44)54-33-35-18-11-8-12-19-35/h3,5,7-12,16-19,22,24,30,37,40-43H,2,4,6,13-15,20-21,23,25-29,31-33H2,1H3/b5-3+/t37-,40-,41-,42-,43+,44-,55?/m0/s1
InChIKeyGDDXHDGCFGTDLF-VURBSDAFSA-N
MW785.02 g/mol
LogP12.56
Rot. Bonds19

About (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 25209538) has the molecular formula C46H57F5O3S and a molecular weight of 785.02 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID25209538
Molecular FormulaC46H57F5O3S
Molecular Weight785.02 g/mol
Exact Mass784.39
IUPAC Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC[C@]12C[C@H](CC/C=C/CCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1
InChIInChI=1S/C46H57F5O3S/c1-44-31-37(20-13-5-3-2-4-6-14-28-55(52)29-15-27-45(47,48)46(49,50)51)43-39-24-22-38(53-32-34-16-9-7-10-17-34)30-36(39)21-23-40(43)41(44)25-26-42(44)54-33-35-18-11-8-12-19-35/h3,5,7-12,16-19,22,24,30,37,40-43H,2,4,6,13-15,20-21,23,25-29,31-33H2,1H3/b5-3+/t37-,40-,41-,42-,43+,44-,55?/m0/s1
InChIKeyGDDXHDGCFGTDLF-VURBSDAFSA-N
XLogP12.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.02
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11226251
2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
CID 14429692
(8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11307221
(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11650695
3-[(8S,9S,11S,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]propyl 4-methylbenzenesulfonate
CID 11411261
(8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 90856822
(8S,9R,11R,13S,14S,17S)-13-methyl-11-phenyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11692241
(8R,9S,13S,14S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 137465529
2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
CID 59410006
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
(7R,8R,9S,13S,14S,17S)-17-methoxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 174052297

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 25209538) is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C[C@]12C[C@H](CC/C=C/CCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is GDDXHDGCFGTDLF-VURBSDAFSA-N. The full InChI is InChI=1S/C46H57F5O3S/c1-44-31-37(20-13-5-3-2-4-6-14-28-55(52)29-15-27-45(47,48)46(49,50)51)43-39-24-22-38(53-32-34-16-9-7-10-17-34)30-36(39)21-23-40(43)41(44)25-26-42(44)54-33-35-18-11-8-12-19-35/h3,5,7-12,16-19,22,24,30,37,40-43H,2,4,6,13-15,20-21,23,25-29,31-33H2,1H3/b5-3+/t37-,40-,41-,42-,43+,44-,55?/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 785.02 g/mol, XLogP of 12.56, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[(E)-9-(4,4,5,5,5-pentafluoropentylsulfinyl)non-3-enyl]-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 25209538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).