methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate

C33H36N4O5 — CID 177498130

About methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate

methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate (PubChem CID 177498130) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate
• PubChem CID: 177498130
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate
• SMILES: CCc1c(C)c2cc3[nH]c(c(C)c3CO)c(=O)c3nc(c4c5[nH]c(cc1[nH]2)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C33H36N4O5/c1-7-18-14(2)22-11-25-21(13-38)16(4)29(36-25)33(41)30-15(3)19(8-9-27(40)42-6)31(37-30)20-10-26(39)28-17(5)23(35-32(20)28)12-24(18)34-22/h11-12,15,19,34-36,38H,7-10,13H2,1-6H3/b22-11-,24-12-,31-20-/t15-,19-/m0/s1
• InChIKey: FASOKIGUJQSLAP-MSSUWODUSA-N
• XLogP: 5.44
• TPSA: 140.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate (CID 177498130) is methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate is CCc1c(C)c2cc3[nH]c(c(C)c3CO)c(=O)c3nc(c4c5[nH]c(cc1[nH]2)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate?

The InChIKey is FASOKIGUJQSLAP-MSSUWODUSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-7-18-14(2)22-11-25-21(13-38)16(4)29(36-25)33(41)30-15(3)19(8-9-27(40)42-6)31(37-30)20-10-26(39)28-17(5)23(35-32(20)28)12-24(18)34-22/h11-12,15,19,34-36,38H,7-10,13H2,1-6H3/b22-11-,24-12-,31-20-/t15-,19-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate has a molecular weight of 568.67 g/mol, XLogP of 5.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4,19-dioxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,20(23)-nonaen-22-yl]propanoate is sourced from PubChem (CID 177498130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).