[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate

C34H50N2O6 — CID 25161331

IUPAC[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate
SMILESCC[C@]1(C)C[C@@H](OC(=O)COc2cccc(CNC(=O)[C@H]3CCCN3)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C34H50N2O6/c1-6-32(4)18-27(33(5)21(2)12-14-34(22(3)30(32)39)15-13-26(37)29(33)34)42-28(38)20-41-24-10-7-9-23(17-24)19-36-31(40)25-11-8-16-35-25/h7,9-10,17,21-22,25,27,29-30,35,39H,6,8,11-16,18-20H2,1-5H3,(H,36,40)/t21?,22-,25+,27+,29?,30-,32+,33-,34?/m0/s1
InChIKeyWZQUGWUGYZUFHF-NPCRDZMVSA-N
MW582.78 g/mol
LogP4.56
Rot. Bonds8

About [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate

[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate (PubChem CID 25161331) has the molecular formula C34H50N2O6 and a molecular weight of 582.78 g/mol. Its IUPAC name is [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate
PubChem CID25161331
Molecular FormulaC34H50N2O6
Molecular Weight582.78 g/mol
Exact Mass582.37
IUPAC Name[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate
SMILESCC[C@]1(C)C[C@@H](OC(=O)COc2cccc(CNC(=O)[C@H]3CCCN3)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C34H50N2O6/c1-6-32(4)18-27(33(5)21(2)12-14-34(22(3)30(32)39)15-13-26(37)29(33)34)42-28(38)20-41-24-10-7-9-23(17-24)19-36-31(40)25-11-8-16-35-25/h7,9-10,17,21-22,25,27,29-30,35,39H,6,8,11-16,18-20H2,1-5H3,(H,36,40)/t21?,22-,25+,27+,29?,30-,32+,33-,34?/m0/s1
InChIKeyWZQUGWUGYZUFHF-NPCRDZMVSA-N
XLogP4.56
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.78
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate?
The IUPAC name of [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate (CID 25161331) is [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate is CC[C@]1(C)C[C@@H](OC(=O)COc2cccc(CNC(=O)[C@H]3CCCN3)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate?
The InChIKey is WZQUGWUGYZUFHF-NPCRDZMVSA-N. The full InChI is InChI=1S/C34H50N2O6/c1-6-32(4)18-27(33(5)21(2)12-14-34(22(3)30(32)39)15-13-26(37)29(33)34)42-28(38)20-41-24-10-7-9-23(17-24)19-36-31(40)25-11-8-16-35-25/h7,9-10,17,21-22,25,27,29-30,35,39H,6,8,11-16,18-20H2,1-5H3,(H,36,40)/t21?,22-,25+,27+,29?,30-,32+,33-,34?/m0/s1.
What are the key properties of [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate?
[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate has a molecular weight of 582.78 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 25161331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).