(1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 140630737) has the molecular formula C34H45F3N4O6 and a molecular weight of 662.75 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

Molecular Properties

Compound Name	(1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
PubChem CID	140630737
Molecular Formula	C34H45F3N4O6
Molecular Weight	662.75 g/mol
Exact Mass	662.33
IUPAC Name	(1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
SMILES	C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCCCc3nc4ccc(OCC(F)(F)F)cc4nc3O2)[C@@H]1C=O
InChI	InChI=1S/C34H45F3N4O6/c1-20-26(18-42)41-17-27(20)46-29-24(38-23-14-13-22(16-25(23)39-29)45-19-34(35,36)37)12-8-6-7-10-21-11-9-15-33(21,5)47-31(44)40-28(30(41)43)32(2,3)4/h13-14,16,18,20-21,26-28H,6-12,15,17,19H2,1-5H3,(H,40,44)/t20-,21+,26+,27-,28+,33+/m0/s1
InChIKey	JPFRKXZBLHFHTA-URCPQAMUSA-N
XLogP	6.18
TPSA	119.95 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 140630737) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCCCc3nc4ccc(OCC(F)(F)F)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The InChIKey is JPFRKXZBLHFHTA-URCPQAMUSA-N. The full InChI is InChI=1S/C34H45F3N4O6/c1-20-26(18-42)41-17-27(20)46-29-24(38-23-14-13-22(16-25(23)39-29)45-19-34(35,36)37)12-8-6-7-10-21-11-9-15-33(21,5)47-31(44)40-28(30(41)43)32(2,3)4/h13-14,16,18,20-21,26-28H,6-12,15,17,19H2,1-5H3,(H,40,44)/t20-,21+,26+,27-,28+,33+/m0/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 662.75 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-24,27-dioxo-7-(2,2,2-trifluoroethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 140630737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).