(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione

C32H42F2N4O5 — CID 129154156

IUPAC(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione
SMILESCC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC[C@H]1CCCCC(F)(F)c1nc3ccccc3nc1O2
InChIInChI=1S/C32H42F2N4O5/c1-18-24-17-38(25(18)19(2)39)29(40)27(31(3,4)5)37-30(41)43-23-15-10-12-20(23)11-8-9-16-32(33,34)26-28(42-24)36-22-14-7-6-13-21(22)35-26/h6-7,13-14,18,20,23-25,27H,8-12,15-17H2,1-5H3,(H,37,41)/t18-,20-,23-,24+,25+,27-/m1/s1
InChIKeyQSRMVNKWCYTAQU-ALVVINIESA-N
MW600.71 g/mol
LogP5.79
Rot. Bonds1

About (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione

(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione (PubChem CID 129154156) has the molecular formula C32H42F2N4O5 and a molecular weight of 600.71 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione.

Molecular Properties

Compound Name(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione
PubChem CID129154156
Molecular FormulaC32H42F2N4O5
Molecular Weight600.71 g/mol
Exact Mass600.31
IUPAC Name(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione
SMILESCC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC[C@H]1CCCCC(F)(F)c1nc3ccccc3nc1O2
InChIInChI=1S/C32H42F2N4O5/c1-18-24-17-38(25(18)19(2)39)29(40)27(31(3,4)5)37-30(41)43-23-15-10-12-20(23)11-8-9-16-32(33,34)26-28(42-24)36-22-14-7-6-13-21(22)35-26/h6-7,13-14,18,20,23-25,27H,8-12,15-17H2,1-5H3,(H,37,41)/t18-,20-,23-,24+,25+,27-/m1/s1
InChIKeyQSRMVNKWCYTAQU-ALVVINIESA-N
XLogP5.79
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione with MolForge

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Related Compounds

(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-30-methyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione
CID 129154645
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-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 129058253
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione
CID 129154247
(1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-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 129154128
(1R,18R,20R,24S,27S)-27-acetyl-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-11-(trifluoromethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione
CID 129058210
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
CID 140758029
(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-2,24-dioxa-11,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione
CID 131996663
(1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
CID 131996615
(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
(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-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 129154719
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-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 129154202
(18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-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-27-carboxylic acid
CID 135001490

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione?
The IUPAC name of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione (CID 129154156) is (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione.
What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione?
The canonical SMILES for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione is CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC[C@H]1CCCCC(F)(F)c1nc3ccccc3nc1O2.
What is the InChIKey of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione?
The InChIKey is QSRMVNKWCYTAQU-ALVVINIESA-N. The full InChI is InChI=1S/C32H42F2N4O5/c1-18-24-17-38(25(18)19(2)39)29(40)27(31(3,4)5)37-30(41)43-23-15-10-12-20(23)11-8-9-16-32(33,34)26-28(42-24)36-22-14-7-6-13-21(22)35-26/h6-7,13-14,18,20,23-25,27H,8-12,15-17H2,1-5H3,(H,37,41)/t18-,20-,23-,24+,25+,27-/m1/s1.
What are the key properties of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione?
(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione has a molecular weight of 600.71 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-30-methyl-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-24,27-dione is sourced from PubChem (CID 129154156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).