methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C35H40N4O4 — CID 136828083

About methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 136828083) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 136828083
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: CCC1=C2/C=C3\N=C(/C=C4\N=C(/C=C5\N/C(=C6/CC(O)=C1C6=N2)[C@@H](CCC(=O)OC)[C@@H]5C)C(C)=C4C(C)O)C(C)=C3CC
• InChI: InChI=1S/C35H40N4O4/c1-8-20-16(3)24-14-29-32(19(6)40)18(5)26(37-29)13-25-17(4)22(10-11-31(42)43-7)34(38-25)23-12-30(41)33-21(9-2)28(39-35(23)33)15-27(20)36-24/h13-15,17,19,22,38,40-41H,8-12H2,1-7H3/b25-13-,27-15-,29-14-,34-23-/t17-,19?,22-/m0/s1
• InChIKey: UVDUWABANJEHGM-KBHNNDJXSA-N
• XLogP: 6.38
• TPSA: 115.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 136828083) is methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C2/C=C3\N=C(/C=C4\N=C(/C=C5\N/C(=C6/CC(O)=C1C6=N2)[C@@H](CCC(=O)OC)[C@@H]5C)C(C)=C4C(C)O)C(C)=C3CC.

What is the InChIKey of methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is UVDUWABANJEHGM-KBHNNDJXSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-8-20-16(3)24-14-29-32(19(6)40)18(5)26(37-29)13-25-17(4)22(10-11-31(42)43-7)34(38-25)23-12-30(41)33-21(9-2)28(39-35(23)33)15-27(20)36-24/h13-15,17,19,22,38,40-41H,8-12H2,1-7H3/b25-13-,27-15-,29-14-,34-23-/t17-,19?,22-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 580.73 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 136828083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).