21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid

C39H38ClFN6O6S2 — CID 155019697

About 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid

21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid (PubChem CID 155019697) has the molecular formula C39H38ClFN6O6S2 and a molecular weight of 805.35 g/mol. Its IUPAC name is 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid.

Molecular Properties

• Compound Name: 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid
• PubChem CID: 155019697
• Molecular Formula: C39H38ClFN6O6S2
• Molecular Weight: 805.35 g/mol
• Exact Mass: 804.20
• IUPAC Name: 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid
• SMILES: Cn1nc2cc1CSc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nn3c1COCC3)CN(S(=O)(=O)C1CC1)C2
• InChI: InChI=1S/C39H38ClFN6O6S2/c1-44-37-30-9-10-31(40)35(37)36-32(43-47-11-13-52-20-33(36)47)19-46(55(50,51)27-6-7-27)18-24-16-25(45(2)42-24)21-54-26-15-22-14-23(41)5-8-28(22)34(17-26)53-12-3-4-29(30)38(44)39(48)49/h5,8-10,14-17,27H,3-4,6-7,11-13,18-21H2,1-2H3,(H,48,49)
• InChIKey: YBRISDBXTDFTGL-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 133.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.35
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid?

The IUPAC name of 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid (CID 155019697) is 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid.

What is the SMILES notation for 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid?

The canonical SMILES for 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid is Cn1nc2cc1CSc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nn3c1COCC3)CN(S(=O)(=O)C1CC1)C2.

What is the InChIKey of 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid?

The InChIKey is YBRISDBXTDFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClFN6O6S2/c1-44-37-30-9-10-31(40)35(37)36-32(43-47-11-13-52-20-33(36)47)19-46(55(50,51)27-6-7-27)18-24-16-25(45(2)42-24)21-54-26-15-22-14-23(41)5-8-28(22)34(17-26)53-12-3-4-29(30)38(44)39(48)49/h5,8-10,14-17,27H,3-4,6-7,11-13,18-21H2,1-2H3,(H,48,49).

What are the key properties of 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid?

21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid has a molecular weight of 805.35 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,26-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,27,33,35,37,39-tridecaene-27-carboxylic acid is sourced from PubChem (CID 155019697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).