(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

C33H46N4O6 — CID 140631342

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (PubChem CID 140631342) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• PubChem CID: 140631342
• Molecular Formula: C33H46N4O6
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.34
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• SMILES: CCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C=O)[C@@H]1CC
• InChI: InChI=1S/C33H46N4O6/c1-7-22-26(19-38)37-18-27(22)42-29-24(34-23-15-14-21(41-8-2)16-25(23)35-29)13-11-9-10-12-20-17-33(20,6)43-31(40)36-28(30(37)39)32(3,4)5/h14-16,19-20,22,26-28H,7-13,17-18H2,1-6H3,(H,36,40)/t20-,22+,26-,27+,28-,33-/m1/s1
• InChIKey: KWMGTUGQZUVARN-JTJKHOSHSA-N
• XLogP: 5.25
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (CID 140631342) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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 (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is CCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H](C=O)[C@@H]1CC.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The InChIKey is KWMGTUGQZUVARN-JTJKHOSHSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-7-22-26(19-38)37-18-27(22)42-29-24(34-23-15-14-21(41-8-2)16-25(23)35-29)13-11-9-10-12-20-17-33(20,6)43-31(40)36-28(30(37)39)32(3,4)5/h14-16,19-20,22,26-28H,7-13,17-18H2,1-6H3,(H,36,40)/t20-,22+,26-,27+,28-,33-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde has a molecular weight of 594.75 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-20-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is sourced from PubChem (CID 140631342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).