(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-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

C29H38N4O6 — CID 140757936

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-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-hydroxy-28-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 140757936) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-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-hydroxy-28-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: 140757936
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-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: C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(O)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C29H38N4O6/c1-16-22(15-34)33-14-24(16)38-26-20(30-19-11-10-18(35)13-21(19)31-26)9-7-5-6-8-17-12-23(17)39-28(37)32-25(27(33)36)29(2,3)4/h10-11,13,15-17,22-25,35H,5-9,12,14H2,1-4H3,(H,32,37)/t16-,17+,22+,23+,24-,25+/m0/s1
• InChIKey: SDMYESYDOBUEIC-QQXSJPFESA-N
• XLogP: 3.77
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
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-hydroxy-28-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-hydroxy-28-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 140757936) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-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-hydroxy-28-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-hydroxy-28-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 C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(O)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-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 SDMYESYDOBUEIC-QQXSJPFESA-N. The full InChI is InChI=1S/C29H38N4O6/c1-16-22(15-34)33-14-24(16)38-26-20(30-19-11-10-18(35)13-21(19)31-26)9-7-5-6-8-17-12-23(17)39-28(37)32-25(27(33)36)29(2,3)4/h10-11,13,15-17,22-25,35H,5-9,12,14H2,1-4H3,(H,32,37)/t16-,17+,22+,23+,24-,25+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-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-hydroxy-28-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 538.65 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 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-hydroxy-28-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 140757936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).