[(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

C20H20F6O6S2 — CID 14506823

IUPAC[(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H20F6O6S2/c1-18-9-8-14-13-5-3-12(31-33(27,28)19(21,22)23)10-11(13)2-4-15(14)16(18)6-7-17(18)32-34(29,30)20(24,25)26/h3,5,7,10,14-16H,2,4,6,8-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKeyWSVGDGBTRCOTKL-CBZIJGRNSA-N
MW534.50 g/mol
LogP5.13
Rot. Bonds4

About [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

[(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (PubChem CID 14506823) has the molecular formula C20H20F6O6S2 and a molecular weight of 534.50 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
PubChem CID14506823
Molecular FormulaC20H20F6O6S2
Molecular Weight534.50 g/mol
Exact Mass534.06
IUPAC Name[(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H20F6O6S2/c1-18-9-8-14-13-5-3-12(31-33(27,28)19(21,22)23)10-11(13)2-4-15(14)16(18)6-7-17(18)32-34(29,30)20(24,25)26/h3,5,7,10,14-16H,2,4,6,8-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKeyWSVGDGBTRCOTKL-CBZIJGRNSA-N
XLogP5.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

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Nomate
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[(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 53363464
[(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
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Estrone triflate
CID 10971428
Anthracene-2,6-diyl Bis(trifluoromethanesulfonate)
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a Steroid sulfate
CID 25202424
[5,5,8,8-Tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate
CID 10501390
(3-Iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate
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[3,5-Dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
[4-[11-[4-(Trifluoromethylsulfonyloxy)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl] trifluoromethanesulfonate
CID 71813894

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The IUPAC name of [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (CID 14506823) is [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The InChIKey is WSVGDGBTRCOTKL-CBZIJGRNSA-N. The full InChI is InChI=1S/C20H20F6O6S2/c1-18-9-8-14-13-5-3-12(31-33(27,28)19(21,22)23)10-11(13)2-4-15(14)16(18)6-7-17(18)32-34(29,30)20(24,25)26/h3,5,7,10,14-16H,2,4,6,8-9H2,1H3/t14-,15-,16+,18+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
[(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate has a molecular weight of 534.50 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is sourced from PubChem (CID 14506823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).