methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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

C37H42N4O3 — CID 177480277

About methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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 177480277) has the molecular formula C37H42N4O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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: 177480277
• Molecular Formula: C37H42N4O3
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.33
• IUPAC Name: methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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=C(C)C2=N/C1=C\C1=N/C(=C(/C)C3=CC4=C(O)C/C(=C5/N/C(=C\2C2CC2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C37H42N4O3/c1-8-22-18(4)34-32(21-10-11-21)35-19(5)24(12-13-31(43)44-7)36(41-35)26-15-30(42)25-14-27(39-37(25)26)20(6)33-23(9-2)17(3)28(38-33)16-29(22)40-34/h14,16,19,21,24,41-42H,8-13,15H2,1-7H3/b29-16-,33-20-,35-32-,36-26-/t19-,24-/m0/s1
• InChIKey: FLSSYZLOATWOSD-SIWIWDTMSA-N
• XLogP: 7.80
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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 177480277) is methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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=C(C)C2=N/C1=C\C1=N/C(=C(/C)C3=CC4=C(O)C/C(=C5/N/C(=C\2C2CC2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C.

What is the InChIKey of methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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 FLSSYZLOATWOSD-SIWIWDTMSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-8-22-18(4)34-32(21-10-11-21)35-19(5)24(12-13-31(43)44-7)36(41-35)26-15-30(42)25-14-27(39-37(25)26)20(6)33-23(9-2)17(3)28(38-33)16-29(22)40-34/h14,16,19,21,24,41-42H,8-13,15H2,1-7H3/b29-16-,33-20-,35-32-,36-26-/t19-,24-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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 590.77 g/mol, XLogP of 7.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-19-cyclopropyl-11,16-diethyl-4-hydroxy-9,12,17,21-tetramethyl-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 177480277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).