2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide

C42H40N6O7 — CID 158775894

About 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide

2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide (PubChem CID 158775894) has the molecular formula C42H40N6O7 and a molecular weight of 740.82 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide
• PubChem CID: 158775894
• Molecular Formula: C42H40N6O7
• Molecular Weight: 740.82 g/mol
• Exact Mass: 740.30
• IUPAC Name: 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide
• SMILES: CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3CO)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C42H40N6O7/c1-5-41(52,6-2)39(51)44-27-16-21-13-14-29-26(15-21)42-25-11-7-10-23(33(25)47-40(42)54-29)22-9-8-12-28-31(22)24(18-48(28)19-49)30-17-43-37(53-30)34-35(42)55-38(46-34)32(20(3)4)45-36(27)50/h7-15,17-18,20,27,32,40,47,49,52H,5-6,16,19H2,1-4H3,(H,44,51)(H,45,50)
• InChIKey: XKGFWPSNUGNJEZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 176.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.82
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide?

The IUPAC name of 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide (CID 158775894) is 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide.

What is the SMILES notation for 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide?

The canonical SMILES for 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide is CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3CO)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide?

The InChIKey is XKGFWPSNUGNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N6O7/c1-5-41(52,6-2)39(51)44-27-16-21-13-14-29-26(15-21)42-25-11-7-10-23(33(25)47-40(42)54-29)22-9-8-12-28-31(22)24(18-48(28)19-49)30-17-43-37(53-30)34-35(42)55-38(46-34)32(20(3)4)45-36(27)50/h7-15,17-18,20,27,32,40,47,49,52H,5-6,16,19H2,1-4H3,(H,44,51)(H,45,50).

What are the key properties of 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide?

2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide has a molecular weight of 740.82 g/mol, XLogP of 5.77, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-hydroxy-N-[34-(hydroxymethyl)-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(36),30,32-tetradecaen-13-yl]butanamide is sourced from PubChem (CID 158775894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).