(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-fluoro-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

C33H43FN4O5 — CID 140631035

About (1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-fluoro-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-31-ethyl-7-fluoro-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 140631035) has the molecular formula C33H43FN4O5 and a molecular weight of 594.73 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-fluoro-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-31-ethyl-7-fluoro-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: 140631035
• Molecular Formula: C33H43FN4O5
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.32
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-fluoro-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]3CCCCCc3nc4ccc(F)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C33H43FN4O5/c1-5-20-26(17-39)38-16-28(20)42-30-24(35-23-12-11-19(34)15-25(23)36-30)10-8-6-7-9-21-22-13-18(22)14-27(21)43-32(41)37-29(31(38)40)33(2,3)4/h11-12,15,17-18,20-22,26-29H,5-10,13-14,16H2,1-4H3,(H,37,41)/t18?,20-,21+,22?,26+,27+,28-,29+/m0/s1
• InChIKey: XSWGRCQGWJJFBZ-CWOVCUFGSA-N
• XLogP: 5.23
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.23
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-31-ethyl-7-fluoro-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-31-ethyl-7-fluoro-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 140631035) is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-fluoro-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-31-ethyl-7-fluoro-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-31-ethyl-7-fluoro-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]3CCCCCc3nc4ccc(F)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-fluoro-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 XSWGRCQGWJJFBZ-CWOVCUFGSA-N. The full InChI is InChI=1S/C33H43FN4O5/c1-5-20-26(17-39)38-16-28(20)42-30-24(35-23-12-11-19(34)15-25(23)36-30)10-8-6-7-9-21-22-13-18(22)14-27(21)43-32(41)37-29(31(38)40)33(2,3)4/h11-12,15,17-18,20-22,26-29H,5-10,13-14,16H2,1-4H3,(H,37,41)/t18?,20-,21+,22?,26+,27+,28-,29+/m0/s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-fluoro-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-31-ethyl-7-fluoro-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 594.73 g/mol, XLogP of 5.23, 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-31-ethyl-7-fluoro-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 140631035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).