(2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione

C37H52N4O6 — CID 129154535

About (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione

(2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione (PubChem CID 129154535) has the molecular formula C37H52N4O6 and a molecular weight of 648.85 g/mol. Its IUPAC name is (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione.

Molecular Properties

• Compound Name: (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione
• PubChem CID: 129154535
• Molecular Formula: C37H52N4O6
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.39
• IUPAC Name: (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C4CCC(CC4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C37H52N4O6/c1-7-25-30-20-41(31(25)21(2)42)35(43)33(37(3,4)5)40-36(44)47-32-23-15-13-22(14-16-23)26(32)11-9-8-10-12-28-34(46-30)39-29-19-24(45-6)17-18-27(29)38-28/h17-19,22-23,25-26,30-33H,7-16,20H2,1-6H3,(H,40,44)/t22?,23?,25-,26-,30+,31-,32-,33-/m1/s1
• InChIKey: XILMMYVQWJVWLP-VMKAFZDASA-N
• XLogP: 6.27
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione?

The IUPAC name of (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione (CID 129154535) is (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione.

What is the SMILES notation for (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione?

The canonical SMILES for (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C4CCC(CC4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione?

The InChIKey is XILMMYVQWJVWLP-VMKAFZDASA-N. The full InChI is InChI=1S/C37H52N4O6/c1-7-25-30-20-41(31(25)21(2)42)35(43)33(37(3,4)5)40-36(44)47-32-23-15-13-22(14-16-23)26(32)11-9-8-10-12-28-34(46-30)39-29-19-24(45-6)17-18-27(29)38-28/h17-19,22-23,25-26,30-33H,7-16,20H2,1-6H3,(H,40,44)/t22?,23?,25-,26-,30+,31-,32-,33-/m1/s1.

What are the key properties of (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione?

(2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione has a molecular weight of 648.85 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione is sourced from PubChem (CID 129154535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).