(1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid

C21H22F3NO7 — CID 22836522

IUPAC(1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid
SMILESCOC1=C[C@]23CC[N@+](C)([O-])[C@H](Cc4cc(O)c(OC)cc42)C3=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21NO5.C2HF3O2/c1-20(23)5-4-19-10-18(25-3)16(22)8-13(19)14(20)6-11-7-15(21)17(24-2)9-12(11)19;3-2(4,5)1(6)7/h7-10,14,21H,4-6H2,1-3H3;(H,6,7)/t14-,19-,20+;/m1./s1
InChIKeyBFPDDVBMRCKPMH-XXZPFRKRSA-N
MW457.40 g/mol
LogP2.58
Rot. Bonds2

About (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid

(1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid (PubChem CID 22836522) has the molecular formula C21H22F3NO7 and a molecular weight of 457.40 g/mol. Its IUPAC name is (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid
PubChem CID22836522
Molecular FormulaC21H22F3NO7
Molecular Weight457.40 g/mol
Exact Mass457.13
IUPAC Name(1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid
SMILESCOC1=C[C@]23CC[N@+](C)([O-])[C@H](Cc4cc(O)c(OC)cc42)C3=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21NO5.C2HF3O2/c1-20(23)5-4-19-10-18(25-3)16(22)8-13(19)14(20)6-11-7-15(21)17(24-2)9-12(11)19;3-2(4,5)1(6)7/h7-10,14,21H,4-6H2,1-3H3;(H,6,7)/t14-,19-,20+;/m1./s1
InChIKeyBFPDDVBMRCKPMH-XXZPFRKRSA-N
XLogP2.58
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid (CID 22836522) is (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid is COC1=C[C@]23CC[N@+](C)([O-])[C@H](Cc4cc(O)c(OC)cc42)C3=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid?
The InChIKey is BFPDDVBMRCKPMH-XXZPFRKRSA-N. The full InChI is InChI=1S/C19H21NO5.C2HF3O2/c1-20(23)5-4-19-10-18(25-3)16(22)8-13(19)14(20)6-11-7-15(21)17(24-2)9-12(11)19;3-2(4,5)1(6)7/h7-10,14,21H,4-6H2,1-3H3;(H,6,7)/t14-,19-,20+;/m1./s1.
What are the key properties of (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid?
(1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.40 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22836522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).