(1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

C32H43N3O7 — CID 158172137

About (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

(1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (PubChem CID 158172137) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde.

Molecular Properties

• Compound Name: (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• PubChem CID: 158172137
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C=O)[C@@H]1OC
• InChI: InChI=1S/C32H43N3O7/c1-31(2,3)21-15-27(37)42-32(4)16-19(32)10-8-7-9-11-23-29(34-24-14-20(39-5)12-13-22(24)33-23)41-26-17-35(30(21)38)25(18-36)28(26)40-6/h12-14,18-19,21,25-26,28H,7-11,15-17H2,1-6H3/t19-,21-,25-,26+,28+,32-/m1/s1
• InChIKey: AVSUNQLCXBIYGM-JQSCPLFVSA-N
• XLogP: 4.30
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The IUPAC name of (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (CID 158172137) is (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde.

What is the SMILES notation for (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The canonical SMILES for (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C=O)[C@@H]1OC.

What is the InChIKey of (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The InChIKey is AVSUNQLCXBIYGM-JQSCPLFVSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-31(2,3)21-15-27(37)42-32(4)16-19(32)10-8-7-9-11-23-29(34-24-14-20(39-5)12-13-22(24)33-23)41-26-17-35(30(21)38)25(18-36)28(26)40-6/h12-14,18-19,21,25-26,28H,7-11,15-17H2,1-6H3/t19-,21-,25-,26+,28+,32-/m1/s1.

What are the key properties of (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

(1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde has a molecular weight of 581.71 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is sourced from PubChem (CID 158172137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).