(1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C35H48F2N4O6 — CID 138748083

About (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

(1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 138748083) has the molecular formula C35H48F2N4O6 and a molecular weight of 658.79 g/mol. Its IUPAC name is (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

Molecular Properties

• Compound Name: (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• PubChem CID: 138748083
• Molecular Formula: C35H48F2N4O6
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.35
• IUPAC Name: (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• SMILES: CCC1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)C(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C35H48F2N4O6/c1-7-22-27-18-41(30(22)19(2)42)33(43)31(35(3,4)5)40-34(44)47-26-14-10-12-20(26)11-8-9-13-23(36)28(37)29-32(46-27)39-25-17-21(45-6)15-16-24(25)38-29/h15-17,20,22-23,26-28,30-31H,7-14,18H2,1-6H3,(H,40,44)/t20-,22?,23?,26-,27+,28?,30-,31-/m1/s1
• InChIKey: HBEJDQZSWAJCOO-LQOIXQDMSA-N
• XLogP: 6.44
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The IUPAC name of (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 138748083) is (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

What is the SMILES notation for (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The canonical SMILES for (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is CCC1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)C(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The InChIKey is HBEJDQZSWAJCOO-LQOIXQDMSA-N. The full InChI is InChI=1S/C35H48F2N4O6/c1-7-22-27-18-41(30(22)19(2)42)33(43)31(35(3,4)5)40-34(44)47-26-14-10-12-20(26)11-8-9-13-23(36)28(37)29-32(46-27)39-25-17-21(45-6)15-16-24(25)38-29/h15-17,20,22-23,26-28,30-31H,7-14,18H2,1-6H3,(H,40,44)/t20-,22?,23?,26-,27+,28?,30-,31-/m1/s1.

What are the key properties of (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

(1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 658.79 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 138748083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).