(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione

C32H44N4O6 — CID 129154639

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione (PubChem CID 129154639) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione
• PubChem CID: 129154639
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione
• SMILES: COc1ccc2nc3c(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(C)=O)[C@@H]1C
• InChI: InChI=1S/C32H44N4O6/c1-18-25-17-36(26(18)19(2)37)29(38)27(31(3,4)5)35-30(39)42-32(6)16-20(32)11-9-8-10-12-23-28(41-25)34-24-15-21(40-7)13-14-22(24)33-23/h13-15,18,20,25-27H,8-12,16-17H2,1-7H3,(H,35,39)/t18-,20-,25+,26+,27-,32-/m1/s1
• InChIKey: ZQKONFLQBABMSZ-LKEPPTLUSA-N
• XLogP: 4.86
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione (CID 129154639) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione is COc1ccc2nc3c(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(C)=O)[C@@H]1C.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione?

The InChIKey is ZQKONFLQBABMSZ-LKEPPTLUSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-18-25-17-36(26(18)19(2)37)29(38)27(31(3,4)5)35-30(39)42-32(6)16-20(32)11-9-8-10-12-23-28(41-25)34-24-15-21(40-7)13-14-22(24)33-23/h13-15,18,20,25-27H,8-12,16-17H2,1-7H3,(H,35,39)/t18-,20-,25+,26+,27-,32-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione?

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione has a molecular weight of 580.73 g/mol, XLogP of 4.86, 2 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)-27-acetyl-24-tert-butyl-7-methoxy-20,28-dimethyl-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-22,25-dione is sourced from PubChem (CID 129154639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).