[(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate

C21H31F3O5S — CID 90397202

IUPAC[(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
SMILESCOCO[C@@H]1CC[C@H]2[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/C21H31F3O5S/c1-20-11-14-4-3-13-9-16(28-12-27-2)6-7-17(13)18(14)10-15(20)5-8-19(20)29-30(25,26)21(22,23)24/h8,13-18H,3-7,9-12H2,1-2H3/t13-,14-,15+,16+,17-,18-,20+/m0/s1
InChIKeyHAGXIATWYZGLEB-SPUVNUNBSA-N
MW452.54 g/mol
LogP4.99
Rot. Bonds5

About [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate

[(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate (PubChem CID 90397202) has the molecular formula C21H31F3O5S and a molecular weight of 452.54 g/mol. Its IUPAC name is [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
PubChem CID90397202
Molecular FormulaC21H31F3O5S
Molecular Weight452.54 g/mol
Exact Mass452.18
IUPAC Name[(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
SMILESCOCO[C@@H]1CC[C@H]2[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/C21H31F3O5S/c1-20-11-14-4-3-13-9-16(28-12-27-2)6-7-17(13)18(14)10-15(20)5-8-19(20)29-30(25,26)21(22,23)24/h8,13-18H,3-7,9-12H2,1-2H3/t13-,14-,15+,16+,17-,18-,20+/m0/s1
InChIKeyHAGXIATWYZGLEB-SPUVNUNBSA-N
XLogP4.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.99
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 [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate (CID 90397202) is [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate is COCO[C@@H]1CC[C@H]2[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 [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate?
The InChIKey is HAGXIATWYZGLEB-SPUVNUNBSA-N. The full InChI is InChI=1S/C21H31F3O5S/c1-20-11-14-4-3-13-9-16(28-12-27-2)6-7-17(13)18(14)10-15(20)5-8-19(20)29-30(25,26)21(22,23)24/h8,13-18H,3-7,9-12H2,1-2H3/t13-,14-,15+,16+,17-,18-,20+/m0/s1.
What are the key properties of [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate?
[(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate has a molecular weight of 452.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,6aS,7aR,10aS,11aS,11bS)-3-(methoxymethoxy)-7a-methyl-1,2,3,4,4a,5,6,6a,7,10,10a,11,11a,11b-tetradecahydrocyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90397202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).