(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

C34H45F2N3O6 — CID 129154645

IUPAC(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
SMILESCOc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CCC[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C34H45F2N3O6/c1-19-27-18-39(28(19)20(2)40)31(41)30(33(3,4)5)38-32(42)45-25-12-9-11-21(25)10-7-8-15-34(35,36)29-26(44-27)17-22-16-23(43-6)13-14-24(22)37-29/h13-14,16-17,19,21,25,27-28,30H,7-12,15,18H2,1-6H3,(H,38,42)/t19-,21-,25-,27+,28+,30-/m1/s1
InChIKeyCZBPUPAKWAMTLV-CBZNPILNSA-N
MW629.75 g/mol
LogP6.40
Rot. Bonds2

About (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

(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 (PubChem CID 129154645) has the molecular formula C34H45F2N3O6 and a molecular weight of 629.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129154645
Molecular FormulaC34H45F2N3O6
Molecular Weight629.75 g/mol
Exact Mass629.33
IUPAC Name(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
SMILESCOc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CCC[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C34H45F2N3O6/c1-19-27-18-39(28(19)20(2)40)31(41)30(33(3,4)5)38-32(42)45-25-12-9-11-21(25)10-7-8-15-34(35,36)29-26(44-27)17-22-16-23(43-6)13-14-24(22)37-29/h13-14,16-17,19,21,25,27-28,30H,7-12,15,18H2,1-6H3,(H,38,42)/t19-,21-,25-,27+,28+,30-/m1/s1
InChIKeyCZBPUPAKWAMTLV-CBZNPILNSA-N
XLogP6.40
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-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 129153850
(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
(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,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,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,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,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,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carbaldehyde
CID 140630845
(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
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethylspiro[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-13,1'-cyclopropane]-22,25-dione
CID 129154371
(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-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-30-carbaldehyde
CID 140677784

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CCC[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is CZBPUPAKWAMTLV-CBZNPILNSA-N. The full InChI is InChI=1S/C34H45F2N3O6/c1-19-27-18-39(28(19)20(2)40)31(41)30(33(3,4)5)38-32(42)45-25-12-9-11-21(25)10-7-8-15-34(35,36)29-26(44-27)17-22-16-23(43-6)13-14-24(22)37-29/h13-14,16-17,19,21,25,27-28,30H,7-12,15,18H2,1-6H3,(H,38,42)/t19-,21-,25-,27+,28+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.75 g/mol, XLogP of 6.40, 2 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-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 is sourced from PubChem (CID 129154645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).