dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate

C42H44N4O6S2 — CID 10652746

About dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate

dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate (PubChem CID 10652746) has the molecular formula C42H44N4O6S2 and a molecular weight of 764.97 g/mol. Its IUPAC name is dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate
• PubChem CID: 10652746
• Molecular Formula: C42H44N4O6S2
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.27
• IUPAC Name: dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate
• SMILES: CCc1c(C)c2cc3nc(cc4[nH]c(c5c6nc(cc1[nH]2)C(C)=C6C1(C5)SCCS1)c(CCC(=O)OC)c4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC
• InChI: InChI=1S/C42H44N4O6S2/c1-9-23-20(2)28-17-32-27-12-10-25(39(48)51-7)36(40(49)52-8)41(27,5)33(44-32)18-30-21(3)24(11-13-34(47)50-6)37(45-30)26-19-42(53-14-15-54-42)35-22(4)29(46-38(26)35)16-31(23)43-28/h10,12,16-18,36,43,45H,9,11,13-15,19H2,1-8H3/b28-17-,29-16+,30-18-,31-16-,32-17-,33-18-,37-26+/t36-,41+/m1/s1
• InChIKey: UPGCWWQFXOCNMO-FLFRIXEISA-N
• XLogP: 7.51
• TPSA: 136.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate?

The IUPAC name of dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate (CID 10652746) is dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate.

What is the SMILES notation for dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate?

The canonical SMILES for dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate is CCc1c(C)c2cc3nc(cc4[nH]c(c5c6nc(cc1[nH]2)C(C)=C6C1(C5)SCCS1)c(CCC(=O)OC)c4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC.

What is the InChIKey of dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate?

The InChIKey is UPGCWWQFXOCNMO-FLFRIXEISA-N. The full InChI is InChI=1S/C42H44N4O6S2/c1-9-23-20(2)28-17-32-27-12-10-25(39(48)51-7)36(40(49)52-8)41(27,5)33(44-32)18-30-21(3)24(11-13-34(47)50-6)37(45-30)26-19-42(53-14-15-54-42)35-22(4)29(46-38(26)35)16-31(23)43-28/h10,12,16-18,36,43,45H,9,11,13-15,19H2,1-8H3/b28-17-,29-16+,30-18-,31-16-,32-17-,33-18-,37-26+/t36-,41+/m1/s1.

What are the key properties of dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate?

dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate has a molecular weight of 764.97 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (25'R,26'R)-16'-ethyl-5'-(3-methoxy-3-oxopropyl)-4',17',26',29'-tetramethylspiro[1,3-dithiolane-2,9'-12,27,28,30-tetrazaheptacyclo[18.6.1.13,6.110,13.115,18.07,11.021,26]triaconta-1,3,5,7(11),10(29),12,14,16,18,20(27),21,23-dodecaene]-24',25'-dicarboxylate is sourced from PubChem (CID 10652746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).