(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene

C26H27F3O3S — CID 70153031

IUPAC(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC=C2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H27F3O3S/c1-25-14-13-21-20-10-8-19(32-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)33(30,31)26(27,28)29/h2-6,8,10,12,15,21-23H,7,9,11,13-14,16H2,1H3/t21-,22-,23+,25+/m1/s1
InChIKeyJUUHOMPSAQESPW-AHCIIZGASA-N
MW476.56 g/mol
LogP6.55
Rot. Bonds4

About (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene

(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene (PubChem CID 70153031) has the molecular formula C26H27F3O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
PubChem CID70153031
Molecular FormulaC26H27F3O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC=C2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H27F3O3S/c1-25-14-13-21-20-10-8-19(32-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)33(30,31)26(27,28)29/h2-6,8,10,12,15,21-23H,7,9,11,13-14,16H2,1H3/t21-,22-,23+,25+/m1/s1
InChIKeyJUUHOMPSAQESPW-AHCIIZGASA-N
XLogP6.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene (CID 70153031) is (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene is C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC=C2S(=O)(=O)C(F)(F)F.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?
The InChIKey is JUUHOMPSAQESPW-AHCIIZGASA-N. The full InChI is InChI=1S/C26H27F3O3S/c1-25-14-13-21-20-10-8-19(32-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)33(30,31)26(27,28)29/h2-6,8,10,12,15,21-23H,7,9,11,13-14,16H2,1H3/t21-,22-,23+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene has a molecular weight of 476.56 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 70153031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).