(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

C30H38F2N4O7 — CID 129154128

IUPAC(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
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2COCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C30H38F2N4O7/c1-15-22-13-36(23(15)16(2)37)27(38)25(29(3,4)5)35-28(39)43-21-11-17(21)14-41-10-9-30(31,32)24-26(42-22)34-20-12-18(40-6)7-8-19(20)33-24/h7-8,12,15,17,21-23,25H,9-11,13-14H2,1-6H3,(H,35,39)/t15-,17+,21-,22+,23+,25-/m1/s1
InChIKeyWBMIZXQMIQSRNZ-PDUPOGPYSA-N
MW604.65 g/mol
LogP3.86
Rot. Bonds2

About (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

(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 (PubChem CID 129154128) has the molecular formula C30H38F2N4O7 and a molecular weight of 604.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129154128
Molecular FormulaC30H38F2N4O7
Molecular Weight604.65 g/mol
Exact Mass604.27
IUPAC Name(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
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2COCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C30H38F2N4O7/c1-15-22-13-36(23(15)16(2)37)27(38)25(29(3,4)5)35-28(39)43-21-11-17(21)14-41-10-9-30(31,32)24-26(42-22)34-20-12-18(40-6)7-8-19(20)33-24/h7-8,12,15,17,21-23,25H,9-11,13-14H2,1-6H3,(H,35,39)/t15-,17+,21-,22+,23+,25-/m1/s1
InChIKeyWBMIZXQMIQSRNZ-PDUPOGPYSA-N
XLogP3.86
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(1R,18S,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-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 129154083
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-28-methylspiro[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-16,1'-cyclopropane]-22,25-dione
CID 129153766
(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)-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,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,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
(1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-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;bis(vanadium)
CID 159971446
(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,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-31-methyl-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 131996780
(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,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxyspiro[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 129154374
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2COCCC3(F)F)[C@H](C(C)=O)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is WBMIZXQMIQSRNZ-PDUPOGPYSA-N. The full InChI is InChI=1S/C30H38F2N4O7/c1-15-22-13-36(23(15)16(2)37)27(38)25(29(3,4)5)35-28(39)43-21-11-17(21)14-41-10-9-30(31,32)24-26(42-22)34-20-12-18(40-6)7-8-19(20)33-24/h7-8,12,15,17,21-23,25H,9-11,13-14H2,1-6H3,(H,35,39)/t15-,17+,21-,22+,23+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.65 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129154128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).