2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide

C41H40N6O6 — CID 143900498

About 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide

2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide (PubChem CID 143900498) has the molecular formula C41H40N6O6 and a molecular weight of 712.81 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide
• PubChem CID: 143900498
• Molecular Formula: C41H40N6O6
• Molecular Weight: 712.81 g/mol
• Exact Mass: 712.30
• IUPAC Name: 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide
• SMILES: CCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)C2CN=C(O2)c2nc(oc24)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C41H40N6O6/c1-5-40(50,6-2)38(49)44-27-16-20-13-14-28-25(15-20)41-24-11-7-10-22(32(24)47-39(41)52-28)21-9-8-12-26-30(21)23(17-42-26)29-18-43-36(51-29)33-34(41)53-37(46-33)31(19(3)4)45-35(27)48/h7-15,17,19,27,29,31,39,42,47,50H,5-6,16,18H2,1-4H3,(H,44,49)(H,45,48)/t27-,29?,31-,39?,41?/m0/s1
• InChIKey: ULUQORLRRMEETA-AIYGBFCDSA-N
• XLogP: 5.54
• TPSA: 163.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.81
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide?

The IUPAC name of 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide (CID 143900498) is 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide.

What is the SMILES notation for 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide?

The canonical SMILES for 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide is CCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)C2CN=C(O2)c2nc(oc24)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide?

The InChIKey is ULUQORLRRMEETA-AIYGBFCDSA-N. The full InChI is InChI=1S/C41H40N6O6/c1-5-40(50,6-2)38(49)44-27-16-20-13-14-28-25(15-20)41-24-11-7-10-22(32(24)47-39(41)52-28)21-9-8-12-26-30(21)23(17-42-26)29-18-43-36(51-29)33-34(41)53-37(46-33)31(19(3)4)45-35(27)48/h7-15,17,19,27,29,31,39,42,47,50H,5-6,16,18H2,1-4H3,(H,44,49)(H,45,48)/t27-,29?,31-,39?,41?/m0/s1.

What are the key properties of 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide?

2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide has a molecular weight of 712.81 g/mol, XLogP of 5.54, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-hydroxy-N-[(10S,13S)-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),4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tridecaen-13-yl]butanamide is sourced from PubChem (CID 143900498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).