methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate

C33H38N4O6 — CID 101498449

About methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate

methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate (PubChem CID 101498449) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
• PubChem CID: 101498449
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate
• SMILES: CCC1(O)c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1(C)O)c(CO)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)CC(=O)c4c3C
• InChI: InChI=1S/C33H38N4O6/c1-7-33(42)27-12-23-17(4)29-25(39)10-19(31(29)36-23)30-18(8-9-28(40)43-6)15(2)22(35-30)11-21-16(3)20(14-38)24(34-21)13-26(37-27)32(33,5)41/h11-13,15,18,34,36,38,41-42H,7-10,14H2,1-6H3/b21-11-,22-11-,23-12-,24-13-,26-13-,27-12-,30-19-/t15-,18-,32?,33?/m0/s1
• InChIKey: JHICGVZCRBZFPZ-CEJZRJFGSA-N
• XLogP: 4.51
• TPSA: 161.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate (CID 101498449) is methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate is CCC1(O)c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1(C)O)c(CO)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)CC(=O)c4c3C.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate?

The InChIKey is JHICGVZCRBZFPZ-CEJZRJFGSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-7-33(42)27-12-23-17(4)29-25(39)10-19(31(29)36-23)30-18(8-9-28(40)43-6)15(2)22(35-30)11-21-16(3)20(14-38)24(34-21)13-26(37-27)32(33,5)41/h11-13,15,18,34,36,38,41-42H,7-10,14H2,1-6H3/b21-11-,22-11-,23-12-,24-13-,26-13-,27-12-,30-19-/t15-,18-,32?,33?/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate has a molecular weight of 586.69 g/mol, XLogP of 4.51, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-11,12-dihydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaen-22-yl]propanoate is sourced from PubChem (CID 101498449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).