methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate

C45H54N4O7 — CID 136749719

About methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate

methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate (PubChem CID 136749719) has the molecular formula C45H54N4O7 and a molecular weight of 762.95 g/mol. Its IUPAC name is methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate
• PubChem CID: 136749719
• Molecular Formula: C45H54N4O7
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.40
• IUPAC Name: methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C4C(=O)OCCCCCCCCCCC(=O)OCC5=C(C)C(=N/C5=C\2)/C=C2/N/C(=C/4C3=N1)[C@@H](CCC(=O)OC)[C@@H]2C
• InChI: InChI=1S/C45H54N4O7/c1-7-28-24(2)32-21-36-30-23-56-38(51)16-14-12-10-8-9-11-13-15-19-55-45(53)41-40(43-39(44(41)52)27(5)34(49-43)22-35(28)46-32)42-29(17-18-37(50)54-6)25(3)33(48-42)20-31(47-36)26(30)4/h20-22,25,29,41,48,52H,7-19,23H2,1-6H3/b33-20-,35-22-,36-21-,42-40-/t25-,29-,41?/m0/s1
• InChIKey: XMJYMHKTIAJCCX-KIKHPGTQSA-N
• XLogP: 8.45
• TPSA: 148.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate?

The IUPAC name of methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate (CID 136749719) is methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate.

What is the SMILES notation for methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate?

The canonical SMILES for methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C4C(=O)OCCCCCCCCCCC(=O)OCC5=C(C)C(=N/C5=C\2)/C=C2/N/C(=C/4C3=N1)[C@@H](CCC(=O)OC)[C@@H]2C.

What is the InChIKey of methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate?

The InChIKey is XMJYMHKTIAJCCX-KIKHPGTQSA-N. The full InChI is InChI=1S/C45H54N4O7/c1-7-28-24(2)32-21-36-30-23-56-38(51)16-14-12-10-8-9-11-13-15-19-55-45(53)41-40(43-39(44(41)52)27(5)34(49-43)22-35(28)46-32)42-29(17-18-37(50)54-6)25(3)33(48-42)20-31(47-36)26(30)4/h20-22,25,29,41,48,52H,7-19,23H2,1-6H3/b33-20-,35-22-,36-21-,42-40-/t25-,29-,41?/m0/s1.

What are the key properties of methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate?

methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate has a molecular weight of 762.95 g/mol, XLogP of 8.45, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(35S,36S)-27-ethyl-20-hydroxy-2,28,35,41-tetramethyl-6,18-dioxo-5,17-dioxa-23,32,39,40-tetrazaheptacyclo[17.13.6.121,24.126,29.134,37.03,31.022,38]hentetraconta-1(32),2,20,22,24(41),25,27,29(40),30,33,37-undecaen-36-yl]propanoate is sourced from PubChem (CID 136749719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).