[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate

C32H47N3O6 — CID 59996594

IUPAC[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate
SMILESCC[C@]1(C)C[C@@H](OC(=O)c2cccn(N(C)C(=O)[C@H]3CCCN3)c2=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H47N3O6/c1-7-30(4)18-24(31(5)19(2)12-14-32(20(3)26(30)37)15-13-23(36)25(31)32)41-29(40)21-10-9-17-35(27(21)38)34(6)28(39)22-11-8-16-33-22/h9-10,17,19-20,22,24-26,33,37H,7-8,11-16,18H2,1-6H3/t19?,20-,22+,24+,25?,26-,30+,31-,32-/m0/s1
InChIKeyLCQHOQKLBMVHAX-WMRFXIDUSA-N
MW569.74 g/mol
LogP3.44
Rot. Bonds5

About [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate

[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate (PubChem CID 59996594) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate
PubChem CID59996594
Molecular FormulaC32H47N3O6
Molecular Weight569.74 g/mol
Exact Mass569.35
IUPAC Name[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate
SMILESCC[C@]1(C)C[C@@H](OC(=O)c2cccn(N(C)C(=O)[C@H]3CCCN3)c2=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H47N3O6/c1-7-30(4)18-24(31(5)19(2)12-14-32(20(3)26(30)37)15-13-23(36)25(31)32)41-29(40)21-10-9-17-35(27(21)38)34(6)28(39)22-11-8-16-33-22/h9-10,17,19-20,22,24-26,33,37H,7-8,11-16,18H2,1-6H3/t19?,20-,22+,24+,25?,26-,30+,31-,32-/m0/s1
InChIKeyLCQHOQKLBMVHAX-WMRFXIDUSA-N
XLogP3.44
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.74
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate (CID 59996594) is [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate is CC[C@]1(C)C[C@@H](OC(=O)c2cccn(N(C)C(=O)[C@H]3CCCN3)c2=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate?
The InChIKey is LCQHOQKLBMVHAX-WMRFXIDUSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-7-30(4)18-24(31(5)19(2)12-14-32(20(3)26(30)37)15-13-23(36)25(31)32)41-29(40)21-10-9-17-35(27(21)38)34(6)28(39)22-11-8-16-33-22/h9-10,17,19-20,22,24-26,33,37H,7-8,11-16,18H2,1-6H3/t19?,20-,22+,24+,25?,26-,30+,31-,32-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate?
[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate has a molecular weight of 569.74 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 59996594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).