(2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate

C65H112N2O19 — CID 158240393

IUPAC(2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC(C)C[C@@H](COC)C(CC(=O)OC(C)(C)C)C(=O)O.C=CCCC(C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.C=CCCC(C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C24H41NO7.C23H39NO7.C18H32O5/c1-8-9-10-16(2)11-17(15-30-6)19(13-21(27)32-24(3,4)5)22(28)25-14-18(26)12-20(25)23(29)31-7;1-7-8-9-15(2)10-16(14-30-6)18(12-20(26)31-23(3,4)5)21(27)24-13-17(25)11-19(24)22(28)29;1-7-8-9-13(2)10-14(12-22-6)15(17(20)21)11-16(19)23-18(3,4)5/h8,16-20,26H,1,9-15H2,2-7H3;7,15-19,25H,1,8-14H2,2-6H3,(H,28,29);7,13-15H,1,8-12H2,2-6H3,(H,20,21)/t16?,17-,18+,19-,20-;15?,16-,17+,18-,19-;13?,14-,15?/m000/s1
InChIKeyGFLWFPPWYQQBQL-QRYOGXBPSA-N
MW1225.61 g/mol
LogP9.03
Rot. Bonds35

About (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate

(2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 158240393) has the molecular formula C65H112N2O19 and a molecular weight of 1225.61 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
PubChem CID158240393
Molecular FormulaC65H112N2O19
Molecular Weight1225.61 g/mol
Exact Mass1224.79
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC(C)C[C@@H](COC)C(CC(=O)OC(C)(C)C)C(=O)O.C=CCCC(C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.C=CCCC(C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C24H41NO7.C23H39NO7.C18H32O5/c1-8-9-10-16(2)11-17(15-30-6)19(13-21(27)32-24(3,4)5)22(28)25-14-18(26)12-20(25)23(29)31-7;1-7-8-9-15(2)10-16(14-30-6)18(12-20(26)31-23(3,4)5)21(27)24-13-17(25)11-19(24)22(28)29;1-7-8-9-13(2)10-14(12-22-6)15(17(20)21)11-16(19)23-18(3,4)5/h8,16-20,26H,1,9-15H2,2-7H3;7,15-19,25H,1,8-14H2,2-6H3,(H,28,29);7,13-15H,1,8-12H2,2-6H3,(H,20,21)/t16?,17-,18+,19-,20-;15?,16-,17+,18-,19-;13?,14-,15?/m000/s1
InChIKeyGFLWFPPWYQQBQL-QRYOGXBPSA-N
XLogP9.03
TPSA288.57 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.61
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate (CID 158240393) is (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate is C=CCCC(C)C[C@@H](COC)C(CC(=O)OC(C)(C)C)C(=O)O.C=CCCC(C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.C=CCCC(C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is GFLWFPPWYQQBQL-QRYOGXBPSA-N. The full InChI is InChI=1S/C24H41NO7.C23H39NO7.C18H32O5/c1-8-9-10-16(2)11-17(15-30-6)19(13-21(27)32-24(3,4)5)22(28)25-14-18(26)12-20(25)23(29)31-7;1-7-8-9-15(2)10-16(14-30-6)18(12-20(26)31-23(3,4)5)21(27)24-13-17(25)11-19(24)22(28)29;1-7-8-9-13(2)10-14(12-22-6)15(17(20)21)11-16(19)23-18(3,4)5/h8,16-20,26H,1,9-15H2,2-7H3;7,15-19,25H,1,8-14H2,2-6H3,(H,28,29);7,13-15H,1,8-12H2,2-6H3,(H,20,21)/t16?,17-,18+,19-,20-;15?,16-,17+,18-,19-;13?,14-,15?/m000/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?
(2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 1225.61 g/mol, XLogP of 9.03, 35 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 158240393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).