(22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione

C34H37N5O5S — CID 171516669

About (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione

(22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione (PubChem CID 171516669) has the molecular formula C34H37N5O5S and a molecular weight of 627.77 g/mol. Its IUPAC name is (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione.

Molecular Properties

• Compound Name: (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione
• PubChem CID: 171516669
• Molecular Formula: C34H37N5O5S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.25
• IUPAC Name: (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione
• SMILES: CCn1c2c3c4cc(ccc41)-c1cnc(o1)CCC(=O)N1CCC[C@@H](C(=O)OCC(C)(C)C3[C@H](OC)c3ncccc3-2)C(=S)N1
• InChI: InChI=1S/C34H37N5O5S/c1-5-38-23-11-10-19-16-22(23)27-28(31(42-4)29-20(30(27)38)8-6-14-35-29)34(2,3)18-43-33(41)21-9-7-15-39(37-32(21)45)26(40)13-12-25-36-17-24(19)44-25/h6,8,10-11,14,16-17,21,28,31H,5,7,9,12-13,15,18H2,1-4H3,(H,37,45)/t21-,28?,31+/m1/s1
• InChIKey: GRQNMRKZKMBHAK-ULRSQGSUSA-N
• XLogP: 5.75
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione?

The IUPAC name of (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione (CID 171516669) is (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione.

What is the SMILES notation for (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione?

The canonical SMILES for (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione is CCn1c2c3c4cc(ccc41)-c1cnc(o1)CCC(=O)N1CCC[C@@H](C(=O)OCC(C)(C)C3[C@H](OC)c3ncccc3-2)C(=S)N1.

What is the InChIKey of (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione?

The InChIKey is GRQNMRKZKMBHAK-ULRSQGSUSA-N. The full InChI is InChI=1S/C34H37N5O5S/c1-5-38-23-11-10-19-16-22(23)27-28(31(42-4)29-20(30(27)38)8-6-14-35-29)34(2,3)18-43-33(41)21-9-7-15-39(37-32(21)45)26(40)13-12-25-36-17-24(19)44-25/h6,8,10-11,14,16-17,21,28,31H,5,7,9,12-13,15,18H2,1-4H3,(H,37,45)/t21-,28?,31+/m1/s1.

What are the key properties of (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione?

(22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione has a molecular weight of 627.77 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione is sourced from PubChem (CID 171516669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).