(1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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

C36H48F2N4O6 — CID 129154320

About (1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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 129154320) has the molecular formula C36H48F2N4O6 and a molecular weight of 670.80 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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: 129154320
• Molecular Formula: C36H48F2N4O6
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.35
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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](C3(C)CCCCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C36H48F2N4O6/c1-6-24-27-20-42(28(24)21(2)43)32(44)30(34(3)15-9-7-10-16-34)41-33(45)48-35(4)19-22(35)12-8-11-17-36(37,38)29-31(47-27)40-26-18-23(46-5)13-14-25(26)39-29/h13-14,18,22,24,27-28,30H,6-12,15-17,19-20H2,1-5H3,(H,41,45)/t22-,24-,27+,28-,30-,35-/m1/s1
• InChIKey: WMNHFNGRZFHFDW-RVOSMZKRSA-N
• XLogP: 6.72
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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 129154320) is (1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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](C3(C)CCCCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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 WMNHFNGRZFHFDW-RVOSMZKRSA-N. The full InChI is InChI=1S/C36H48F2N4O6/c1-6-24-27-20-42(28(24)21(2)43)32(44)30(34(3)15-9-7-10-16-34)41-33(45)48-35(4)19-22(35)12-8-11-17-36(37,38)29-31(47-27)40-26-18-23(46-5)13-14-25(26)39-29/h13-14,18,22,24,27-28,30H,6-12,15-17,19-20H2,1-5H3,(H,41,45)/t22-,24-,27+,28-,30-,35-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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 670.80 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(1-methylcyclohexyl)-2,21-dioxa-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 129154320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).