(3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide

C41H47FN6O9S — CID 52917366

About (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide

(3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide (PubChem CID 52917366) has the molecular formula C41H47FN6O9S and a molecular weight of 818.92 g/mol. Its IUPAC name is (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide.

Molecular Properties

• Compound Name: (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide
• PubChem CID: 52917366
• Molecular Formula: C41H47FN6O9S
• Molecular Weight: 818.92 g/mol
• Exact Mass: 818.31
• IUPAC Name: (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide
• SMILES: CC1(C)COC(=O)NC2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CN(CC3Oc3nc4ccccc4nc3-c3cc(F)cc(c3)OC1)C2=O
• InChI: InChI=1S/C41H47FN6O9S/c1-40(2)22-55-27-17-24(16-26(42)18-27)34-36(44-31-12-9-8-11-30(31)43-34)57-33-21-48-20-29(33)35(49)46-41(38(51)47-58(53,54)28-14-15-28)19-25(41)10-6-4-3-5-7-13-32(37(48)50)45-39(52)56-23-40/h6,8-12,16-18,25,28-29,32-33H,3-5,7,13-15,19-23H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b10-6+
• InChIKey: OHZZNJXBALHFQX-UXBLZVDNSA-N
• XLogP: 4.16
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.92
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide?

The IUPAC name of (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide (CID 52917366) is (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide.

What is the SMILES notation for (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide?

The canonical SMILES for (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide is CC1(C)COC(=O)NC2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CN(CC3Oc3nc4ccccc4nc3-c3cc(F)cc(c3)OC1)C2=O.

What is the InChIKey of (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide?

The InChIKey is OHZZNJXBALHFQX-UXBLZVDNSA-N. The full InChI is InChI=1S/C41H47FN6O9S/c1-40(2)22-55-27-17-24(16-26(42)18-27)34-36(44-31-12-9-8-11-30(31)43-34)57-33-21-48-20-29(33)35(49)46-41(38(51)47-58(53,54)28-14-15-28)19-25(41)10-6-4-3-5-7-13-32(37(48)50)45-39(52)56-23-40/h6,8-12,16-18,25,28-29,32-33H,3-5,7,13-15,19-23H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b10-6+.

What are the key properties of (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide?

(3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide has a molecular weight of 818.92 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,27S,33E,35S,37S)-N-cyclopropylsulfonyl-17-fluoro-22,22-dimethyl-25,39,42-trioxo-4,20,24-trioxa-1,6,13,26,38-pentazaheptacyclo[25.14.1.115,19.03,40.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxamide is sourced from PubChem (CID 52917366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).