(1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione

C36H47F2N3O6 — CID 131996697

IUPAC(1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione
SMILESCOc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CCC4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C36H47F2N3O6/c1-19-29-18-41(30(19)20(2)42)33(43)31(35(3,4)5)40-34(44)47-28-16-21-11-13-24(21)25(28)9-7-8-14-36(37,38)26-15-22-10-12-23(45-6)17-27(22)39-32(26)46-29/h10,12,15,17,19,21,24-25,28-31H,7-9,11,13-14,16,18H2,1-6H3,(H,40,44)/t19-,21?,24?,25-,28-,29+,30+,31-/m1/s1
InChIKeyGPCZVCURICYFSE-NAQJWFIJSA-N
MW655.78 g/mol
LogP6.65
Rot. Bonds2

About (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione

(1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione (PubChem CID 131996697) has the molecular formula C36H47F2N3O6 and a molecular weight of 655.78 g/mol. Its IUPAC name is (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione.

Molecular Properties

Compound Name(1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione
PubChem CID131996697
Molecular FormulaC36H47F2N3O6
Molecular Weight655.78 g/mol
Exact Mass655.34
IUPAC Name(1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione
SMILESCOc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CCC4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C36H47F2N3O6/c1-19-29-18-41(30(19)20(2)42)33(43)31(35(3,4)5)40-34(44)47-28-16-21-11-13-24(21)25(28)9-7-8-14-36(37,38)26-15-22-10-12-23(45-6)17-27(22)39-32(26)46-29/h10,12,15,17,19,21,24-25,28-31H,7-9,11,13-14,16,18H2,1-6H3,(H,40,44)/t19-,21?,24?,25-,28-,29+,30+,31-/m1/s1
InChIKeyGPCZVCURICYFSE-NAQJWFIJSA-N
XLogP6.65
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione?
The IUPAC name of (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione (CID 131996697) is (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione.
What is the SMILES notation for (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione?
The canonical SMILES for (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione is COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CCC4[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C.
What is the InChIKey of (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione?
The InChIKey is GPCZVCURICYFSE-NAQJWFIJSA-N. The full InChI is InChI=1S/C36H47F2N3O6/c1-19-29-18-41(30(19)20(2)42)33(43)31(35(3,4)5)40-34(44)47-28-16-21-11-13-24(21)25(28)9-7-8-14-36(37,38)26-15-22-10-12-23(45-6)17-27(22)39-32(26)46-29/h10,12,15,17,19,21,24-25,28-31H,7-9,11,13-14,16,18H2,1-6H3,(H,40,44)/t19-,21?,24?,25-,28-,29+,30+,31-/m1/s1.
What are the key properties of (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione?
(1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione has a molecular weight of 655.78 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,24R,28S,31S,32S)-31-acetyl-28-tert-butyl-13,13-difluoro-7-methoxy-32-methyl-2,25-dioxa-4,27,30-triazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3(12),4,6,8,10-pentaene-26,29-dione is sourced from PubChem (CID 131996697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).