(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-chloro-30-ethyl-24,27-dioxo-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

C32H43ClN4O5 — CID 140630949

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-chloro-30-ethyl-24,27-dioxo-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-7-chloro-30-ethyl-24,27-dioxo-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 140630949) has the molecular formula C32H43ClN4O5 and a molecular weight of 599.17 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-chloro-30-ethyl-24,27-dioxo-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-7-chloro-30-ethyl-24,27-dioxo-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: 140630949
• Molecular Formula: C32H43ClN4O5
• Molecular Weight: 599.17 g/mol
• Exact Mass: 598.29
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-chloro-30-ethyl-24,27-dioxo-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: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccc(Cl)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C32H43ClN4O5/c1-5-21-25(18-38)37-17-27(21)41-29-23(34-22-15-14-20(33)16-24(22)35-29)12-8-6-7-10-19-11-9-13-26(19)42-31(40)36-28(30(37)39)32(2,3)4/h14-16,18-19,21,25-28H,5-13,17H2,1-4H3,(H,36,40)/t19-,21+,25-,26-,27+,28-/m1/s1
• InChIKey: NKCQGXYHTYZCIZ-MZBNSIHMSA-N
• XLogP: 5.89
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.17
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-chloro-30-ethyl-24,27-dioxo-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-7-chloro-30-ethyl-24,27-dioxo-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 140630949) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-chloro-30-ethyl-24,27-dioxo-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-7-chloro-30-ethyl-24,27-dioxo-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-7-chloro-30-ethyl-24,27-dioxo-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 CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccc(Cl)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-chloro-30-ethyl-24,27-dioxo-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 NKCQGXYHTYZCIZ-MZBNSIHMSA-N. The full InChI is InChI=1S/C32H43ClN4O5/c1-5-21-25(18-38)37-17-27(21)41-29-23(34-22-15-14-20(33)16-24(22)35-29)12-8-6-7-10-19-11-9-13-26(19)42-31(40)36-28(30(37)39)32(2,3)4/h14-16,18-19,21,25-28H,5-13,17H2,1-4H3,(H,36,40)/t19-,21+,25-,26-,27+,28-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-chloro-30-ethyl-24,27-dioxo-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-7-chloro-30-ethyl-24,27-dioxo-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 599.17 g/mol, XLogP of 5.89, 2 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-7-chloro-30-ethyl-24,27-dioxo-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 140630949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).