(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde

C34H43F2N3O6 — CID 140631250

About (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde (PubChem CID 140631250) has the molecular formula C34H43F2N3O6 and a molecular weight of 627.73 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde
• PubChem CID: 140631250
• Molecular Formula: C34H43F2N3O6
• Molecular Weight: 627.73 g/mol
• Exact Mass: 627.31
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde
• SMILES: COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C34H43F2N3O6/c1-18-26(17-40)39-16-28(18)44-30-24(13-19-9-10-21(43-5)15-25(19)37-30)34(35,36)11-7-6-8-22-23-12-20(23)14-27(22)45-32(42)38-29(31(39)41)33(2,3)4/h9-10,13,15,17-18,20,22-23,26-29H,6-8,11-12,14,16H2,1-5H3,(H,38,42)/t18-,20?,22+,23?,26+,27+,28-,29+/m0/s1
• InChIKey: SKMRLNLLOKZQJH-FIZOWNRZSA-N
• XLogP: 5.87
• TPSA: 107.06 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	627.73
LogP ≤ 5	5.87
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-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde (CID 140631250) is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde.

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde is COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde?

The InChIKey is SKMRLNLLOKZQJH-FIZOWNRZSA-N. The full InChI is InChI=1S/C34H43F2N3O6/c1-18-26(17-40)39-16-28(18)44-30-24(13-19-9-10-21(43-5)15-25(19)37-30)34(35,36)11-7-6-8-22-23-12-20(23)14-27(22)45-32(42)38-29(31(39)41)33(2,3)4/h9-10,13,15,17-18,20,22-23,26-29H,6-8,11-12,14,16H2,1-5H3,(H,38,42)/t18-,20?,22+,23?,26+,27+,28-,29+/m0/s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde?

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde has a molecular weight of 627.73 g/mol, XLogP of 5.87, 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-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-30-carbaldehyde is sourced from PubChem (CID 140631250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).