(1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione

C35H49N3O6 — CID 129154264

About (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione

(1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione (PubChem CID 129154264) has the molecular formula C35H49N3O6 and a molecular weight of 607.79 g/mol. Its IUPAC name is (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione.

Molecular Properties

• Compound Name: (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione
• PubChem CID: 129154264
• Molecular Formula: C35H49N3O6
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.36
• IUPAC Name: (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione
• SMILES: COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCCC2CCCCC3)[C@H](C(C)=O)[C@@H]1C
• InChI: InChI=1S/C35H49N3O6/c1-21-28-20-38(29(21)22(2)39)32(40)30(34(3,4)5)37-33(41)44-35(6)17-11-14-25(35)13-10-8-9-12-24-18-23-15-16-26(42-7)19-27(23)36-31(24)43-28/h15-16,18-19,21,25,28-30H,8-14,17,20H2,1-7H3,(H,37,41)/t21-,25?,28+,29+,30-,35-/m1/s1
• InChIKey: BVMGEZJUSMOCCA-JTXHUYAMSA-N
• XLogP: 6.24
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione?

The IUPAC name of (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione (CID 129154264) is (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione.

What is the SMILES notation for (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione?

The canonical SMILES for (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione is COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCCC2CCCCC3)[C@H](C(C)=O)[C@@H]1C.

What is the InChIKey of (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione?

The InChIKey is BVMGEZJUSMOCCA-JTXHUYAMSA-N. The full InChI is InChI=1S/C35H49N3O6/c1-21-28-20-38(29(21)22(2)39)32(40)30(34(3,4)5)37-33(41)44-35(6)17-11-14-25(35)13-10-8-9-12-24-18-23-15-16-26(42-7)19-27(23)36-31(24)43-28/h15-16,18-19,21,25,28-30H,8-14,17,20H2,1-7H3,(H,37,41)/t21-,25?,28+,29+,30-,35-/m1/s1.

What are the key properties of (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione?

(1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione has a molecular weight of 607.79 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-7-methoxy-22,30-dimethyl-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione is sourced from PubChem (CID 129154264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).