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

C29H47FN2O5 — CID 59804818

IUPAC[(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESC[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(CCF)[C@@H](O)[C@@H]3C
InChIInChI=1S/C29H47FN2O5/c1-17-9-14-32(6)16-20(17)25(35)31-26(36)37-22-15-27(4,12-13-30)24(34)19(3)29-10-7-18(2)28(22,5)23(29)21(33)8-11-29/h17-20,22-24,34H,7-16H2,1-6H3,(H,31,35,36)/t17-,18+,19-,20-,22+,23?,24-,27+,28-,29?/m0/s1
InChIKeyOACKFUZRVVASAL-MSIBTIBMSA-N
MW522.70 g/mol
LogP4.36
Rot. Bonds4

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

[(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (PubChem CID 59804818) has the molecular formula C29H47FN2O5 and a molecular weight of 522.70 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
PubChem CID59804818
Molecular FormulaC29H47FN2O5
Molecular Weight522.70 g/mol
Exact Mass522.35
IUPAC Name[(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESC[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(CCF)[C@@H](O)[C@@H]3C
InChIInChI=1S/C29H47FN2O5/c1-17-9-14-32(6)16-20(17)25(35)31-26(36)37-22-15-27(4,12-13-30)24(34)19(3)29-10-7-18(2)28(22,5)23(29)21(33)8-11-29/h17-20,22-24,34H,7-16H2,1-6H3,(H,31,35,36)/t17-,18+,19-,20-,22+,23?,24-,27+,28-,29?/m0/s1
InChIKeyOACKFUZRVVASAL-MSIBTIBMSA-N
XLogP4.36
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-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,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (CID 59804818) is [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The canonical SMILES for [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(CCF)[C@@H](O)[C@@H]3C.
What is the InChIKey of [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The InChIKey is OACKFUZRVVASAL-MSIBTIBMSA-N. The full InChI is InChI=1S/C29H47FN2O5/c1-17-9-14-32(6)16-20(17)25(35)31-26(36)37-22-15-27(4,12-13-30)24(34)19(3)29-10-7-18(2)28(22,5)23(29)21(33)8-11-29/h17-20,22-24,34H,7-16H2,1-6H3,(H,31,35,36)/t17-,18+,19-,20-,22+,23?,24-,27+,28-,29?/m0/s1.
What are the key properties of [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
[(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate has a molecular weight of 522.70 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R,14R)-4-(2-fluoroethyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is sourced from PubChem (CID 59804818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).