(1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione

C35H44F5N3O6 — CID 138747634

IUPAC(1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione
SMILESCCC1[C@@H]2CN(C(=O)[C@H](C(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3c(nc4cc(OC)ccc4c3C(F)(F)F)O2)[C@@H]1C(C)=O
InChIInChI=1S/C35H44F5N3O6/c1-6-22-26-17-43(30(22)19(4)44)32(45)29(18(2)3)42-33(46)49-25-12-9-11-20(25)10-7-8-15-34(36,37)28-27(35(38,39)40)23-14-13-21(47-5)16-24(23)41-31(28)48-26/h13-14,16,18,20,22,25-26,29-30H,6-12,15,17H2,1-5H3,(H,42,46)/t20-,22?,25-,26+,29+,30-/m1/s1
InChIKeyIWOAOISVJBSUTN-VXLIARTCSA-N
MW697.74 g/mol
LogP7.42
Rot. Bonds4

About (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione

(1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione (PubChem CID 138747634) has the molecular formula C35H44F5N3O6 and a molecular weight of 697.74 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione.

Molecular Properties

Compound Name(1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione
PubChem CID138747634
Molecular FormulaC35H44F5N3O6
Molecular Weight697.74 g/mol
Exact Mass697.32
IUPAC Name(1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione
SMILESCCC1[C@@H]2CN(C(=O)[C@H](C(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3c(nc4cc(OC)ccc4c3C(F)(F)F)O2)[C@@H]1C(C)=O
InChIInChI=1S/C35H44F5N3O6/c1-6-22-26-17-43(30(22)19(4)44)32(45)29(18(2)3)42-33(46)49-25-12-9-11-20(25)10-7-8-15-34(36,37)28-27(35(38,39)40)23-14-13-21(47-5)16-24(23)41-31(28)48-26/h13-14,16,18,20,22,25-26,29-30H,6-12,15,17H2,1-5H3,(H,42,46)/t20-,22?,25-,26+,29+,30-/m1/s1
InChIKeyIWOAOISVJBSUTN-VXLIARTCSA-N
XLogP7.42
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione?
The IUPAC name of (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione (CID 138747634) is (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione.
What is the SMILES notation for (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione?
The canonical SMILES for (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione is CCC1[C@@H]2CN(C(=O)[C@H](C(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3c(nc4cc(OC)ccc4c3C(F)(F)F)O2)[C@@H]1C(C)=O.
What is the InChIKey of (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione?
The InChIKey is IWOAOISVJBSUTN-VXLIARTCSA-N. The full InChI is InChI=1S/C35H44F5N3O6/c1-6-22-26-17-43(30(22)19(4)44)32(45)29(18(2)3)42-33(46)49-25-12-9-11-20(25)10-7-8-15-34(36,37)28-27(35(38,39)40)23-14-13-21(47-5)16-24(23)41-31(28)48-26/h13-14,16,18,20,22,25-26,29-30H,6-12,15,17H2,1-5H3,(H,42,46)/t20-,22?,25-,26+,29+,30-/m1/s1.
What are the key properties of (1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione?
(1R,18R,22R,26S,29S)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione has a molecular weight of 697.74 g/mol, XLogP of 7.42, 4 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)-29-acetyl-30-ethyl-13,13-difluoro-7-methoxy-26-propan-2-yl-11-(trifluoromethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione is sourced from PubChem (CID 138747634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).