(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde

C32H42F2N4O5 — CID 140758029

IUPAC(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
SMILESC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C=O
InChIInChI=1S/C32H42F2N4O5/c1-19-23(18-39)38-17-24(19)42-27-25(35-21-13-6-7-14-22(21)36-27)32(33,34)16-9-8-11-20-12-10-15-31(20,5)43-29(41)37-26(28(38)40)30(2,3)4/h6-7,13-14,18-20,23-24,26H,8-12,15-17H2,1-5H3,(H,37,41)/t19-,20+,23+,24-,26+,31+/m0/s1
InChIKeyBGQXVDLHUYMLIP-GGKAADADSA-N
MW600.71 g/mol
LogP5.79
Rot. Bonds1

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde (PubChem CID 140758029) has the molecular formula C32H42F2N4O5 and a molecular weight of 600.71 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde.

Molecular Properties

Compound Name(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
PubChem CID140758029
Molecular FormulaC32H42F2N4O5
Molecular Weight600.71 g/mol
Exact Mass600.31
IUPAC Name(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
SMILESC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C=O
InChIInChI=1S/C32H42F2N4O5/c1-19-23(18-39)38-17-24(19)42-27-25(35-21-13-6-7-14-22(21)36-27)32(33,34)16-9-8-11-20-12-10-15-31(20,5)43-29(41)37-26(28(38)40)30(2,3)4/h6-7,13-14,18-20,23-24,26H,8-12,15-17H2,1-5H3,(H,37,41)/t19-,20+,23+,24-,26+,31+/m0/s1
InChIKeyBGQXVDLHUYMLIP-GGKAADADSA-N
XLogP5.79
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?
The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde (CID 140758029) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde.
What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?
The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-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]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C=O.
What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?
The InChIKey is BGQXVDLHUYMLIP-GGKAADADSA-N. The full InChI is InChI=1S/C32H42F2N4O5/c1-19-23(18-39)38-17-24(19)42-27-25(35-21-13-6-7-14-22(21)36-27)32(33,34)16-9-8-11-20-12-10-15-31(20,5)43-29(41)37-26(28(38)40)30(2,3)4/h6-7,13-14,18-20,23-24,26H,8-12,15-17H2,1-5H3,(H,37,41)/t19-,20+,23+,24-,26+,31+/m0/s1.
What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde has a molecular weight of 600.71 g/mol, XLogP of 5.79, 1 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)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 140758029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).