[(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate

C19H22F3NO6S — CID 131966849

IUPAC[(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate
SMILESCCN(C)[C@@H]1Cc2ccc(OS(=O)(=O)C(F)(F)F)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12O
InChIInChI=1S/C19H22F3NO6S/c1-4-23(3)13-9-10-5-6-12(29-30(26,27)19(20,21)22)15-14(10)17(2)16(28-15)11(24)7-8-18(13,17)25/h5-6,13,16,25H,4,7-9H2,1-3H3/t13-,16+,17+,18-/m1/s1
InChIKeyXPHXISYEWYILPW-XFKAJCMBSA-N
MW449.45 g/mol
LogP1.90
Rot. Bonds4

About [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate

[(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate (PubChem CID 131966849) has the molecular formula C19H22F3NO6S and a molecular weight of 449.45 g/mol. Its IUPAC name is [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate
PubChem CID131966849
Molecular FormulaC19H22F3NO6S
Molecular Weight449.45 g/mol
Exact Mass449.11
IUPAC Name[(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate
SMILESCCN(C)[C@@H]1Cc2ccc(OS(=O)(=O)C(F)(F)F)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12O
InChIInChI=1S/C19H22F3NO6S/c1-4-23(3)13-9-10-5-6-12(29-30(26,27)19(20,21)22)15-14(10)17(2)16(28-15)11(24)7-8-18(13,17)25/h5-6,13,16,25H,4,7-9H2,1-3H3/t13-,16+,17+,18-/m1/s1
InChIKeyXPHXISYEWYILPW-XFKAJCMBSA-N
XLogP1.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 126682460
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 130206743
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-fluorosulfonyloxy-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 130202181
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(7R,8S,12R,13S)-7-[cyclopropylmethyl(methyl)amino]-8-hydroxy-11-oxo-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2-carboxamide
CID 126761168
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5489120
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propanoic acid
CID 121338075
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 131872788
(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69301035

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate (CID 131966849) is [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate is CCN(C)[C@@H]1Cc2ccc(OS(=O)(=O)C(F)(F)F)c3c2[C@@]2(C)[C@@H](O3)C(=O)CC[C@@]12O.
What is the InChIKey of [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate?
The InChIKey is XPHXISYEWYILPW-XFKAJCMBSA-N. The full InChI is InChI=1S/C19H22F3NO6S/c1-4-23(3)13-9-10-5-6-12(29-30(26,27)19(20,21)22)15-14(10)17(2)16(28-15)11(24)7-8-18(13,17)25/h5-6,13,16,25H,4,7-9H2,1-3H3/t13-,16+,17+,18-/m1/s1.
What are the key properties of [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate?
[(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate has a molecular weight of 449.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 131966849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).