[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate

C22H33F3O5S — CID 90397222

IUPAC[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
SMILESCOCO[C@H]1CC[C@]2(C)[C@H](CC[C@@H]3C[C@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]4C[C@H]32)C1
InChIInChI=1S/C22H33F3O5S/c1-20-9-8-17(29-13-28-3)10-15(20)5-4-14-12-21(2)16(11-18(14)20)6-7-19(21)30-31(26,27)22(23,24)25/h7,14-18H,4-6,8-13H2,1-3H3/t14-,15-,16+,17+,18-,20-,21+/m1/s1
InChIKeyMETXIUPUZZLHSK-DBQIPHBASA-N
MW466.56 g/mol
LogP5.38
Rot. Bonds5

About [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate

[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate (PubChem CID 90397222) has the molecular formula C22H33F3O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
PubChem CID90397222
Molecular FormulaC22H33F3O5S
Molecular Weight466.56 g/mol
Exact Mass466.20
IUPAC Name[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
SMILESCOCO[C@H]1CC[C@]2(C)[C@H](CC[C@@H]3C[C@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]4C[C@H]32)C1
InChIInChI=1S/C22H33F3O5S/c1-20-9-8-17(29-13-28-3)10-15(20)5-4-14-12-21(2)16(11-18(14)20)6-7-19(21)30-31(26,27)22(23,24)25/h7,14-18H,4-6,8-13H2,1-3H3/t14-,15-,16+,17+,18-,20-,21+/m1/s1
InChIKeyMETXIUPUZZLHSK-DBQIPHBASA-N
XLogP5.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(3R,5S,8R,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 25068062
[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate
CID 11845772
[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate
CID 90350337
[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate
CID 90450655
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 121403655
(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 121474135
(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
CID 86731981
[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate
CID 56993881
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2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
CID 18690119

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate (CID 90397222) is [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate is COCO[C@H]1CC[C@]2(C)[C@H](CC[C@@H]3C[C@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]4C[C@H]32)C1.
What is the InChIKey of [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate?
The InChIKey is METXIUPUZZLHSK-DBQIPHBASA-N. The full InChI is InChI=1S/C22H33F3O5S/c1-20-9-8-17(29-13-28-3)10-15(20)5-4-14-12-21(2)16(11-18(14)20)6-7-19(21)30-31(26,27)22(23,24)25/h7,14-18H,4-6,8-13H2,1-3H3/t14-,15-,16+,17+,18-,20-,21+/m1/s1.
What are the key properties of [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate?
[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate has a molecular weight of 466.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90397222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).