[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate

C20H26F3NO4S — CID 86641189

IUPAC[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate
SMILESCN1C[C@@H]2[C@H](CC[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C20H26F3NO4S/c1-18-8-6-12(25)10-16(18)24(3)11-13-14-4-5-17(19(14,2)9-7-15(13)18)28-29(26,27)20(21,22)23/h5,10,13-15H,4,6-9,11H2,1-3H3/t13-,14-,15-,18+,19-/m0/s1
InChIKeyNXYKMOVZKJLYSX-QERJWTBHSA-N
MW433.49 g/mol
LogP3.99
Rot. Bonds2

About [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate

[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate (PubChem CID 86641189) has the molecular formula C20H26F3NO4S and a molecular weight of 433.49 g/mol. Its IUPAC name is [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate
PubChem CID86641189
Molecular FormulaC20H26F3NO4S
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate
SMILESCN1C[C@@H]2[C@H](CC[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C20H26F3NO4S/c1-18-8-6-12(25)10-16(18)24(3)11-13-14-4-5-17(19(14,2)9-7-15(13)18)28-29(26,27)20(21,22)23/h5,10,13-15H,4,6-9,11H2,1-3H3/t13-,14-,15-,18+,19-/m0/s1
InChIKeyNXYKMOVZKJLYSX-QERJWTBHSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(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
[(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
(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
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-5,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 57057102
tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate
CID 10817131
(3aS,3bS,9aR,9bR,11aR)-5,9a,11a-trimethyl-2-prop-2-enoxy-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
CID 57071839
[(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
[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 54274637
2-[(1S,3aS,3bS,9aR,9bS,11aR)-5-tert-butyl-1-methoxycarbonyl-9a-methyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-11a-yl]acetic acid
CID 86749035
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxylic acid
CID 10002048
tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate
CID 54538851

Frequently Asked Questions

What is the IUPAC name of [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate (CID 86641189) is [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate is CN1C[C@@H]2[C@H](CC[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate?
The InChIKey is NXYKMOVZKJLYSX-QERJWTBHSA-N. The full InChI is InChI=1S/C20H26F3NO4S/c1-18-8-6-12(25)10-16(18)24(3)11-13-14-4-5-17(19(14,2)9-7-15(13)18)28-29(26,27)20(21,22)23/h5,10,13-15H,4,6-9,11H2,1-3H3/t13-,14-,15-,18+,19-/m0/s1.
What are the key properties of [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate?
[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate has a molecular weight of 433.49 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86641189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).