(1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C35H46F2N4O6 — CID 129154357

About (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

(1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 129154357) has the molecular formula C35H46F2N4O6 and a molecular weight of 656.77 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• PubChem CID: 129154357
• Molecular Formula: C35H46F2N4O6
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.34
• IUPAC Name: (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]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]3CC4CC4[C@H]3CCCC(F)C(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C35H46F2N4O6/c1-7-20-27-16-41(30(20)17(2)42)33(43)31(35(3,4)5)40-34(44)47-26-14-18-13-22(18)21(26)9-8-10-23(36)28(37)29-32(46-27)39-25-15-19(45-6)11-12-24(25)38-29/h11-12,15,18,20-23,26-28,30-31H,7-10,13-14,16H2,1-6H3,(H,40,44)/t18?,20?,21-,22?,23?,26-,27+,28?,30-,31-/m1/s1
• InChIKey: BBBFYKLURFXBLR-YOMPFLCLSA-N
• XLogP: 5.91
• 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	656.77
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The IUPAC name of (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 129154357) is (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

What is the SMILES notation for (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The canonical SMILES for (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]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]3CC4CC4[C@H]3CCCC(F)C(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The InChIKey is BBBFYKLURFXBLR-YOMPFLCLSA-N. The full InChI is InChI=1S/C35H46F2N4O6/c1-7-20-27-16-41(30(20)17(2)42)33(43)31(35(3,4)5)40-34(44)47-26-14-18-13-22(18)21(26)9-8-10-23(36)28(37)29-32(46-27)39-25-15-19(45-6)11-12-24(25)38-29/h11-12,15,18,20-23,26-28,30-31H,7-10,13-14,16H2,1-6H3,(H,40,44)/t18?,20?,21-,22?,23?,26-,27+,28?,30-,31-/m1/s1.

What are the key properties of (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

(1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 656.77 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 129154357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).