(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione

C31H39N5O6S — CID 131932747

About (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione

(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione (PubChem CID 131932747) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione.

Molecular Properties

• Compound Name: (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
• PubChem CID: 131932747
• Molecular Formula: C31H39N5O6S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.26
• IUPAC Name: (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
• SMILES: COCCN1CC(=O)N[C@H]2CN(c3nnc(C(C)C)s3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
• InChI: InChI=1S/C31H39N5O6S/c1-20(2)30-33-34-31(43-30)36-16-24-27(17-36)41-19-22-6-5-7-23(14-22)42-26-15-21(8-10-25(26)40-4)9-11-29(38)35(12-13-39-3)18-28(37)32-24/h5-8,10,14-15,20,24,27H,9,11-13,16-19H2,1-4H3,(H,32,37)/t24-,27-/m0/s1
• InChIKey: FCWUAFSTCYGMPC-IGKIAQTJSA-N
• XLogP: 3.77
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?

The IUPAC name of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione (CID 131932747) is (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione.

What is the SMILES notation for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?

The canonical SMILES for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione is COCCN1CC(=O)N[C@H]2CN(c3nnc(C(C)C)s3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.

What is the InChIKey of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?

The InChIKey is FCWUAFSTCYGMPC-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H39N5O6S/c1-20(2)30-33-34-31(43-30)36-16-24-27(17-36)41-19-22-6-5-7-23(14-22)42-26-15-21(8-10-25(26)40-4)9-11-29(38)35(12-13-39-3)18-28(37)32-24/h5-8,10,14-15,20,24,27H,9,11-13,16-19H2,1-4H3,(H,32,37)/t24-,27-/m0/s1.

What are the key properties of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?

(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione has a molecular weight of 609.75 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione is sourced from PubChem (CID 131932747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).