21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid

C39H38ClFN6O6S2 — CID 147696148

About 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid

21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid (PubChem CID 147696148) 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-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid.

Molecular Properties

• Compound Name: 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid
• PubChem CID: 147696148
• 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-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid
• SMILES: Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1COCC3)CN(S(=O)(=O)C1CC1)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C39H38ClFN6O6S2/c1-22-35-32-9-8-30(40)36(35)37-31(43-47-11-13-52-20-33(37)47)19-45(55(50,51)28-5-6-28)18-25-16-26(44(2)42-25)21-54-27-15-23-14-24(41)4-7-29(23)34(17-27)53-12-3-10-46(32)38(22)39(48)49/h4,7-9,14-17,28H,3,5-6,10-13,18-21H2,1-2H3,(H,48,49)
• InChIKey: GRXXZBQBEPHMLM-UHFFFAOYSA-N
• XLogP: 7.29
• 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	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The IUPAC name of 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid (CID 147696148) is 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid.

What is the SMILES notation for 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The canonical SMILES for 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid is Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1COCC3)CN(S(=O)(=O)C1CC1)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The InChIKey is GRXXZBQBEPHMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClFN6O6S2/c1-22-35-32-9-8-30(40)36(35)37-31(43-47-11-13-52-20-33(37)47)19-45(55(50,51)28-5-6-28)18-25-16-26(44(2)42-25)21-54-27-15-23-14-24(41)4-7-29(23)34(17-27)53-12-3-10-46(32)38(22)39(48)49/h4,7-9,14-17,28H,3,5-6,10-13,18-21H2,1-2H3,(H,48,49).

What are the key properties of 21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

21-chloro-9-cyclopropylsulfonyl-37-fluoro-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid has a molecular weight of 805.35 g/mol, XLogP of 7.29, 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-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid is sourced from PubChem (CID 147696148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).