(1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione

C31H40F2N4O7 — CID 129154083

About (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione

(1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione (PubChem CID 129154083) has the molecular formula C31H40F2N4O7 and a molecular weight of 618.68 g/mol. Its IUPAC name is (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione.

Molecular Properties

• Compound Name: (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione
• PubChem CID: 129154083
• Molecular Formula: C31H40F2N4O7
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.29
• IUPAC Name: (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3COCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C31H40F2N4O7/c1-7-19-23-14-37(24(19)16(2)38)28(39)26(30(3,4)5)36-29(40)44-22-12-17(22)15-42-11-10-31(32,33)25-27(43-23)35-21-13-18(41-6)8-9-20(21)34-25/h8-9,13,17,19,22-24,26H,7,10-12,14-15H2,1-6H3,(H,36,40)/t17-,19+,22+,23-,24+,26+/m0/s1
• InChIKey: SXCVKPLCKZKUHE-PKFXCGSPSA-N
• XLogP: 4.25
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The IUPAC name of (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione (CID 129154083) is (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione.

What is the SMILES notation for (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The canonical SMILES for (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3COCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The InChIKey is SXCVKPLCKZKUHE-PKFXCGSPSA-N. The full InChI is InChI=1S/C31H40F2N4O7/c1-7-19-23-14-37(24(19)16(2)38)28(39)26(30(3,4)5)36-29(40)44-22-12-17(22)15-42-11-10-31(32,33)25-27(43-23)35-21-13-18(41-6)8-9-20(21)34-25/h8-9,13,17,19,22-24,26H,7,10-12,14-15H2,1-6H3,(H,36,40)/t17-,19+,22+,23-,24+,26+/m0/s1.

What are the key properties of (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

(1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione has a molecular weight of 618.68 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,16,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione is sourced from PubChem (CID 129154083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).