(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

C33H40F5N3O6 — CID 129058210

IUPAC(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
SMILESCOc1ccc2c(C(F)(F)F)c3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCC3(F)F)[C@H](C(C)=O)C1C
InChIInChI=1S/C33H40F5N3O6/c1-16-23-15-41(26(16)17(2)42)29(43)27(31(3,4)5)40-30(44)47-22-13-18(22)9-7-8-12-32(34,35)25-24(33(36,37)38)20-11-10-19(45-6)14-21(20)39-28(25)46-23/h10-11,14,16,18,22-23,26-27H,7-9,12-13,15H2,1-6H3,(H,40,44)/t16?,18-,22-,23+,26+,27-/m1/s1
InChIKeyKPRHQDZTAPNZRD-PMTGHSQMSA-N
MW669.69 g/mol
LogP6.64
Rot. Bonds2

About (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

(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 (PubChem CID 129058210) has the molecular formula C33H40F5N3O6 and a molecular weight of 669.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129058210
Molecular FormulaC33H40F5N3O6
Molecular Weight669.69 g/mol
Exact Mass669.28
IUPAC Name(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
SMILESCOc1ccc2c(C(F)(F)F)c3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCC3(F)F)[C@H](C(C)=O)C1C
InChIInChI=1S/C33H40F5N3O6/c1-16-23-15-41(26(16)17(2)42)29(43)27(31(3,4)5)40-30(44)47-22-13-18(22)9-7-8-12-32(34,35)25-24(33(36,37)38)20-11-10-19(45-6)14-21(20)39-28(25)46-23/h10-11,14,16,18,22-23,26-27H,7-9,12-13,15H2,1-6H3,(H,40,44)/t16?,18-,22-,23+,26+,27-/m1/s1
InChIKeyKPRHQDZTAPNZRD-PMTGHSQMSA-N
XLogP6.64
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(C(F)(F)F)c3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCC3(F)F)[C@H](C(C)=O)C1C.
What is the InChIKey of (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?
The InChIKey is KPRHQDZTAPNZRD-PMTGHSQMSA-N. The full InChI is InChI=1S/C33H40F5N3O6/c1-16-23-15-41(26(16)17(2)42)29(43)27(31(3,4)5)40-30(44)47-22-13-18(22)9-7-8-12-32(34,35)25-24(33(36,37)38)20-11-10-19(45-6)14-21(20)39-28(25)46-23/h10-11,14,16,18,22-23,26-27H,7-9,12-13,15H2,1-6H3,(H,40,44)/t16?,18-,22-,23+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 669.69 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129058210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).