(2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide

C51H69N7O15 — CID 23305278

About (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide

(2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide (PubChem CID 23305278) has the molecular formula C51H69N7O15 and a molecular weight of 1020.15 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide
• PubChem CID: 23305278
• Molecular Formula: C51H69N7O15
• Molecular Weight: 1020.15 g/mol
• Exact Mass: 1019.49
• IUPAC Name: (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide
• SMILES: CC[C@H](C)C1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C\[C@]3(CO3)[C@@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O)C(=O)N2
• InChI: InChI=1S/C51H69N7O15/c1-10-27(4)39-46(65)57-42-33-16-18-34(19-17-33)73-31(8)51(25-71-51)21-20-37(60)52-23-38(61)70-24-35(50(69)72-30(7)41(48(67)54-39)56-44(63)28(5)43(62)26(2)3)53-47(66)40(29(6)59)55-45(64)36(58(9)49(42)68)22-32-14-12-11-13-15-32/h11-21,26-31,35-36,39-43,59,62H,10,22-25H2,1-9H3,(H,52,60)(H,53,66)(H,54,67)(H,55,64)(H,56,63)(H,57,65)/b21-20-/t27-,28+,29+,30-,31+,35-,36-,39?,40+,41-,42-,43+,51-/m0/s1
• InChIKey: UIHLRTKYJPYYEU-CYAFAVFESA-N
• XLogP: -0.36
• TPSA: 309.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.15
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide?

The IUPAC name of (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide (CID 23305278) is (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide.

What is the SMILES notation for (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide?

The canonical SMILES for (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide is CC[C@H](C)C1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C\[C@]3(CO3)[C@@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O)C(=O)N2.

What is the InChIKey of (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide?

The InChIKey is UIHLRTKYJPYYEU-CYAFAVFESA-N. The full InChI is InChI=1S/C51H69N7O15/c1-10-27(4)39-46(65)57-42-33-16-18-34(19-17-33)73-31(8)51(25-71-51)21-20-37(60)52-23-38(61)70-24-35(50(69)72-30(7)41(48(67)54-39)56-44(63)28(5)43(62)26(2)3)53-47(66)40(29(6)59)55-45(64)36(58(9)49(42)68)22-32-14-12-11-13-15-32/h11-21,26-31,35-36,39-43,59,62H,10,22-25H2,1-9H3,(H,52,60)(H,53,66)(H,54,67)(H,55,64)(H,56,63)(H,57,65)/b21-20-/t27-,28+,29+,30-,31+,35-,36-,39?,40+,41-,42-,43+,51-/m0/s1.

What are the key properties of (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide?

(2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide has a molecular weight of 1020.15 g/mol, XLogP of -0.36, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide is sourced from PubChem (CID 23305278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).