(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde

C35H47N3O6 — CID 157176891

About (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde

(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde (PubChem CID 157176891) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde.

Molecular Properties

• Compound Name: (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde
• PubChem CID: 157176891
• Molecular Formula: C35H47N3O6
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.35
• IUPAC Name: (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C35H47N3O6/c1-20-29(19-39)38-18-30(20)43-33-27(36-26-14-13-23(42-5)16-28(26)37-33)10-8-6-7-9-24-21-11-12-22(15-21)32(24)44-31(40)17-25(34(38)41)35(2,3)4/h13-14,16,19-22,24-25,29-30,32H,6-12,15,17-18H2,1-5H3/t20-,21+,22-,24+,25+,29+,30-,32+/m0/s1
• InChIKey: DRFLOVOEGBBSPC-IAQRINSASA-N
• XLogP: 5.56
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde?

The IUPAC name of (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde (CID 157176891) is (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde.

What is the SMILES notation for (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde?

The canonical SMILES for (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde?

The InChIKey is DRFLOVOEGBBSPC-IAQRINSASA-N. The full InChI is InChI=1S/C35H47N3O6/c1-20-29(19-39)38-18-30(20)43-33-27(36-26-14-13-23(42-5)16-28(26)37-33)10-8-6-7-9-24-21-11-12-22(15-21)32(24)44-31(40)17-25(34(38)41)35(2,3)4/h13-14,16,19-22,24-25,29-30,32H,6-12,15,17-18H2,1-5H3/t20-,21+,22-,24+,25+,29+,30-,32+/m0/s1.

What are the key properties of (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde?

(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde has a molecular weight of 605.78 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde is sourced from PubChem (CID 157176891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).