methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate

C37H40N4O7 — CID 102226157

About methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate

methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate (PubChem CID 102226157) has the molecular formula C37H40N4O7 and a molecular weight of 652.75 g/mol. Its IUPAC name is methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate
• PubChem CID: 102226157
• Molecular Formula: C37H40N4O7
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.29
• IUPAC Name: methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate
• SMILES: C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)OC4(O)C(=O)OC)[C@@H](CCC(=O)OCC)C3C
• InChI: InChI=1S/C37H40N4O7/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)47-11-3)33(40-26)32-34-31(35(43)48-37(32,45)36(44)46-8)20(7)27(41-34)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,38-39,45H,1,10-13H2,2-8H3/b24-14-,25-15-,26-14-,27-16-,28-15-,29-16-,33-32+/t19?,23-,37?/m0/s1
• InChIKey: OFWBOPZYDZIOII-KOLHYFNTSA-N
• XLogP: 6.17
• TPSA: 156.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate?

The IUPAC name of methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate (CID 102226157) is methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate.

What is the SMILES notation for methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate?

The canonical SMILES for methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate is C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)OC4(O)C(=O)OC)[C@@H](CCC(=O)OCC)C3C.

What is the InChIKey of methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate?

The InChIKey is OFWBOPZYDZIOII-KOLHYFNTSA-N. The full InChI is InChI=1S/C37H40N4O7/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)47-11-3)33(40-26)32-34-31(35(43)48-37(32,45)36(44)46-8)20(7)27(41-34)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,38-39,45H,1,10-13H2,2-8H3/b24-14-,25-15-,26-14-,27-16-,28-15-,29-16-,33-32+/t19?,23-,37?/m0/s1.

What are the key properties of methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate?

methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate has a molecular weight of 652.75 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate is sourced from PubChem (CID 102226157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).