(1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid

C34H48N4O7 — CID 129154106

About (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid

(1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid (PubChem CID 129154106) has the molecular formula C34H48N4O7 and a molecular weight of 624.78 g/mol. Its IUPAC name is (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid.

Molecular Properties

• Compound Name: (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid
• PubChem CID: 129154106
• Molecular Formula: C34H48N4O7
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.35
• IUPAC Name: (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H](C)C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)O
• InChI: InChI=1S/C34H48N4O7/c1-7-22-27-18-38(28(22)32(40)41)31(39)29(34(3,4)5)37-33(42)45-26-16-19(2)15-20(26)11-9-8-10-12-24-30(44-27)36-25-17-21(43-6)13-14-23(25)35-24/h13-14,17,19-20,22,26-29H,7-12,15-16,18H2,1-6H3,(H,37,42)(H,40,41)/t19-,20-,22-,26-,27+,28+,29-/m1/s1
• InChIKey: IMXBWADVTUOACV-RXNSBWSJSA-N
• XLogP: 5.38
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid?

The IUPAC name of (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid (CID 129154106) is (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid.

What is the SMILES notation for (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid?

The canonical SMILES for (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H](C)C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)O.

What is the InChIKey of (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid?

The InChIKey is IMXBWADVTUOACV-RXNSBWSJSA-N. The full InChI is InChI=1S/C34H48N4O7/c1-7-22-27-18-38(28(22)32(40)41)31(39)29(34(3,4)5)37-33(42)45-26-16-19(2)15-20(26)11-9-8-10-12-24-30(44-27)36-25-17-21(43-6)13-14-23(25)35-24/h13-14,17,19-20,22,26-29H,7-12,15-16,18H2,1-6H3,(H,37,42)(H,40,41)/t19-,20-,22-,26-,27+,28+,29-/m1/s1.

What are the key properties of (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid?

(1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid has a molecular weight of 624.78 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid is sourced from PubChem (CID 129154106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).