methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate

C44H47IN4O5 — CID 167122626

About methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate

methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate (PubChem CID 167122626) has the molecular formula C44H47IN4O5 and a molecular weight of 838.79 g/mol. Its IUPAC name is methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate
• PubChem CID: 167122626
• Molecular Formula: C44H47IN4O5
• Molecular Weight: 838.79 g/mol
• Exact Mass: 838.26
• IUPAC Name: methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate
• SMILES: CCC1=C(C)c2cc3nc(cc4[nH]c(c5c6[nH]c(cc1n2)c(C)c6C=C(OC)C5=O)[C@@H](CCCC(=O)OC)[C@@H]4C)C(C)=C3C(C)OCc1cccc(I)c1
• InChI: InChI=1S/C44H47IN4O5/c1-9-29-22(2)32-20-37-40(26(6)54-21-27-12-10-13-28(45)16-27)25(5)35(47-37)18-33-23(3)30(14-11-15-39(50)53-8)42(48-33)41-43-31(17-38(52-7)44(41)51)24(4)34(49-43)19-36(29)46-32/h10,12-13,16-20,23,26,30,48-49H,9,11,14-15,21H2,1-8H3/b33-18-,36-19-,37-20-,42-41+/t23-,26?,30-/m0/s1
• InChIKey: XMUJOHZMWORMFF-GHEOXYARSA-N
• XLogP: 10.24
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.79
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate?

The IUPAC name of methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate (CID 167122626) is methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate.

What is the SMILES notation for methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate?

The canonical SMILES for methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate is CCC1=C(C)c2cc3nc(cc4[nH]c(c5c6[nH]c(cc1n2)c(C)c6C=C(OC)C5=O)[C@@H](CCCC(=O)OC)[C@@H]4C)C(C)=C3C(C)OCc1cccc(I)c1.

What is the InChIKey of methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate?

The InChIKey is XMUJOHZMWORMFF-GHEOXYARSA-N. The full InChI is InChI=1S/C44H47IN4O5/c1-9-29-22(2)32-20-37-40(26(6)54-21-27-12-10-13-28(45)16-27)25(5)35(47-37)18-33-23(3)30(14-11-15-39(50)53-8)42(48-33)41-43-31(17-38(52-7)44(41)51)24(4)34(49-43)19-36(29)46-32/h10,12-13,16-20,23,26,30,48-49H,9,11,14-15,21H2,1-8H3/b33-18-,36-19-,37-20-,42-41+/t23-,26?,30-/m0/s1.

What are the key properties of methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate?

methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate has a molecular weight of 838.79 g/mol, XLogP of 10.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(22S,23S)-12-ethyl-17-[1-[(3-iodophenyl)methoxy]ethyl]-4-methoxy-13,18,22,27-tetramethyl-3-oxo-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,4,6,9(27),10,12,14(26),15,17,19(25),20-undecaen-23-yl]butanoate is sourced from PubChem (CID 167122626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).