2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate

C43H42N6O9 — CID 143900486

About 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate

2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate (PubChem CID 143900486) has the molecular formula C43H42N6O9 and a molecular weight of 786.84 g/mol. Its IUPAC name is 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate
• PubChem CID: 143900486
• Molecular Formula: C43H42N6O9
• Molecular Weight: 786.84 g/mol
• Exact Mass: 786.30
• IUPAC Name: 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate
• SMILES: CCC(O)(CC)C(N)=O.COC(=O)c1nc2oc1-c1c[nH]c3ccc(O)c(c13)-c1cccc3c1NC1Oc4ccc5cc4C31c1oc(nc1-2)C(C(C)C)NC(=O)CC5
• InChI: InChI=1S/C37H29N5O7.C6H13NO2/c1-15(2)27-33-41-30-32(49-33)37-19-6-4-5-17(28(19)42-36(37)47-23-11-7-16(13-20(23)37)8-12-24(44)39-27)26-22(43)10-9-21-25(26)18(14-38-21)31-29(35(45)46-3)40-34(30)48-31;1-3-6(9,4-2)5(7)8/h4-7,9-11,13-15,27,36,38,42-43H,8,12H2,1-3H3,(H,39,44);9H,3-4H2,1-2H3,(H2,7,8)
• InChIKey: JDDRCXYVMHBAQC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 228.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	786.84
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate?

The IUPAC name of 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate (CID 143900486) is 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate.

What is the SMILES notation for 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate?

The canonical SMILES for 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate is CCC(O)(CC)C(N)=O.COC(=O)c1nc2oc1-c1c[nH]c3ccc(O)c(c13)-c1cccc3c1NC1Oc4ccc5cc4C31c1oc(nc1-2)C(C(C)C)NC(=O)CC5.

What is the InChIKey of 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate?

The InChIKey is JDDRCXYVMHBAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O7.C6H13NO2/c1-15(2)27-33-41-30-32(49-33)37-19-6-4-5-17(28(19)42-36(37)47-23-11-7-16(13-20(23)37)8-12-24(44)39-27)26-22(43)10-9-21-25(26)18(14-38-21)31-29(35(45)46-3)40-34(30)48-31;1-3-6(9,4-2)5(7)8/h4-7,9-11,13-15,27,36,38,42-43H,8,12H2,1-3H3,(H,39,44);9H,3-4H2,1-2H3,(H2,7,8).

What are the key properties of 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate?

2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate has a molecular weight of 786.84 g/mol, XLogP of 6.21, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-hydroxybutanamide;methyl (20S)-30-hydroxy-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaene-3-carboxylate is sourced from PubChem (CID 143900486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).