[(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate

C31H47F3N2O5 — CID 59804913

IUPAC[(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(/C=C/C(F)(F)F)C(=O)[C@@H]3C
InChIInChI=1S/C31H47F3N2O5/c1-18-10-15-36(6)17-21(18)26(38)35-27(39)41-23-16-28(4,13-14-31(32,33)34)25(37)20(3)30-11-8-19(2)29(23,5)24(30)22(40-7)9-12-30/h13-14,18-24H,8-12,15-17H2,1-7H3,(H,35,38,39)/b14-13+/t18-,19+,20-,21-,22?,23+,24?,28+,29-,30?/m0/s1
InChIKeyRGBBLWFXNILBSC-VUHQWOEQSA-N
MW584.72 g/mol
LogP5.78
Rot. Bonds4

About [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate

[(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (PubChem CID 59804913) has the molecular formula C31H47F3N2O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
PubChem CID59804913
Molecular FormulaC31H47F3N2O5
Molecular Weight584.72 g/mol
Exact Mass584.34
IUPAC Name[(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(/C=C/C(F)(F)F)C(=O)[C@@H]3C
InChIInChI=1S/C31H47F3N2O5/c1-18-10-15-36(6)17-21(18)26(38)35-27(39)41-23-16-28(4,13-14-31(32,33)34)25(37)20(3)30-11-8-19(2)29(23,5)24(30)22(40-7)9-12-30/h13-14,18-24H,8-12,15-17H2,1-7H3,(H,35,38,39)/b14-13+/t18-,19+,20-,21-,22?,23+,24?,28+,29-,30?/m0/s1
InChIKeyRGBBLWFXNILBSC-VUHQWOEQSA-N
XLogP5.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The IUPAC name of [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (CID 59804913) is [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The canonical SMILES for [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(/C=C/C(F)(F)F)C(=O)[C@@H]3C.
What is the InChIKey of [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The InChIKey is RGBBLWFXNILBSC-VUHQWOEQSA-N. The full InChI is InChI=1S/C31H47F3N2O5/c1-18-10-15-36(6)17-21(18)26(38)35-27(39)41-23-16-28(4,13-14-31(32,33)34)25(37)20(3)30-11-8-19(2)29(23,5)24(30)22(40-7)9-12-30/h13-14,18-24H,8-12,15-17H2,1-7H3,(H,35,38,39)/b14-13+/t18-,19+,20-,21-,22?,23+,24?,28+,29-,30?/m0/s1.
What are the key properties of [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
[(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate has a molecular weight of 584.72 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is sourced from PubChem (CID 59804913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).