(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde

C33H41ClF2N4O5 — CID 140631117

About (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde (PubChem CID 140631117) has the molecular formula C33H41ClF2N4O5 and a molecular weight of 647.16 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde
• PubChem CID: 140631117
• Molecular Formula: C33H41ClF2N4O5
• Molecular Weight: 647.16 g/mol
• Exact Mass: 646.27
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(Cl)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C33H41ClF2N4O5/c1-5-19-24(16-41)40-15-26(19)44-29-27(37-22-10-9-18(34)14-23(22)38-29)33(35,36)11-7-6-8-20-21-12-17(21)13-25(20)45-31(43)39-28(30(40)42)32(2,3)4/h9-10,14,16-17,19-21,24-26,28H,5-8,11-13,15H2,1-4H3,(H,39,43)/t17?,19-,20+,21?,24+,25+,26-,28+/m0/s1
• InChIKey: BJUMDKHPMXDXAZ-HMTZSHNZSA-N
• XLogP: 6.30
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.16
LogP ≤ 5	6.30
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,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde (CID 140631117) is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde.

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(Cl)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The InChIKey is BJUMDKHPMXDXAZ-HMTZSHNZSA-N. The full InChI is InChI=1S/C33H41ClF2N4O5/c1-5-19-24(16-41)40-15-26(19)44-29-27(37-22-10-9-18(34)14-23(22)38-29)33(35,36)11-7-6-8-20-21-12-17(21)13-25(20)45-31(43)39-28(30(40)42)32(2,3)4/h9-10,14,16-17,19-21,24-26,28H,5-8,11-13,15H2,1-4H3,(H,39,43)/t17?,19-,20+,21?,24+,25+,26-,28+/m0/s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde has a molecular weight of 647.16 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-chloro-31-ethyl-13,13-difluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde is sourced from PubChem (CID 140631117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).