(1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione

C34H45FN4O6 — CID 129154319

About (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione

(1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione (PubChem CID 129154319) has the molecular formula C34H45FN4O6 and a molecular weight of 624.75 g/mol. Its IUPAC name is (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione.

Molecular Properties

• Compound Name: (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione
• PubChem CID: 129154319
• Molecular Formula: C34H45FN4O6
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.33
• IUPAC Name: (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1F
• InChI: InChI=1S/C34H45FN4O6/c1-18(40)28-27(35)26-17-39(28)32(41)30(34(2,3)4)38-33(42)45-29-20-12-11-19(15-20)22(29)9-7-6-8-10-24-31(44-26)37-25-16-21(43-5)13-14-23(25)36-24/h13-14,16,19-20,22,26-30H,6-12,15,17H2,1-5H3,(H,38,42)/t19-,20+,22-,26+,27-,28-,29-,30-/m1/s1
• InChIKey: JXIMGFKAWDHGMN-YVGVDAEMSA-N
• XLogP: 5.20
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione?

The IUPAC name of (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione (CID 129154319) is (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione.

What is the SMILES notation for (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione?

The canonical SMILES for (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1F.

What is the InChIKey of (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione?

The InChIKey is JXIMGFKAWDHGMN-YVGVDAEMSA-N. The full InChI is InChI=1S/C34H45FN4O6/c1-18(40)28-27(35)26-17-39(28)32(41)30(34(2,3)4)38-33(42)45-29-20-12-11-19(15-20)22(29)9-7-6-8-10-24-31(44-26)37-25-16-21(43-5)13-14-23(25)36-24/h13-14,16,19-20,22,26-30H,6-12,15,17H2,1-5H3,(H,38,42)/t19-,20+,22-,26+,27-,28-,29-,30-/m1/s1.

What are the key properties of (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione?

(1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione has a molecular weight of 624.75 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione is sourced from PubChem (CID 129154319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).