(2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane

C57H88N8O15 — CID 159115386

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

(2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane (PubChem CID 159115386) has the molecular formula C57H88N8O15 and a molecular weight of 1125.37 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane.

Molecular Properties

• Compound Name: (2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane
• PubChem CID: 159115386
• Molecular Formula: C57H88N8O15
• Molecular Weight: 1125.37 g/mol
• Exact Mass: 1124.64
• IUPAC Name: (2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane
• SMILES: CC.CCCCNC[C@@]1(O)/C=C\C(=O)NCC(=O)OC[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC2=O)C2=CC=C(CC2)O[C@@H]1C
• InChI: InChI=1S/C55H82N8O15.C2H6/c1-11-13-25-56-29-55(75)24-23-41(65)57-27-42(66)76-28-39-54(74)77-34(8)45(61-48(68)32(6)47(67)30(3)4)52(72)59-43(31(5)12-2)50(70)62-46(37-19-21-38(22-20-37)78-35(55)9)53(73)63(10)40(26-36-17-15-14-16-18-36)49(69)60-44(33(7)64)51(71)58-39;1-2/h14-19,21,23-24,30-35,39-40,43-47,56,64,67,75H,11-13,20,22,25-29H2,1-10H3,(H,57,65)(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70);1-2H3/b24-23-;/t31-,32+,33+,34+,35+,39-,40-,43+,44+,45-,46-,47+,55-;/m0./s1
• InChIKey: KEZZKCSTSAFRNV-YJSMYATQSA-N
• XLogP: 0.89
• TPSA: 329.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.37
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane (CID 159115386) is (2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane.

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

The canonical SMILES for (2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane is CC.CCCCNC[C@@]1(O)/C=C\C(=O)NCC(=O)OC[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC2=O)C2=CC=C(CC2)O[C@@H]1C.

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

The InChIKey is KEZZKCSTSAFRNV-YJSMYATQSA-N. The full InChI is InChI=1S/C55H82N8O15.C2H6/c1-11-13-25-56-29-55(75)24-23-41(65)57-27-42(66)76-28-39-54(74)77-34(8)45(61-48(68)32(6)47(67)30(3)4)52(72)59-43(31(5)12-2)50(70)62-46(37-19-21-38(22-20-37)78-35(55)9)53(73)63(10)40(26-36-17-15-14-16-18-36)49(69)60-44(33(7)64)51(71)58-39;1-2/h14-19,21,23-24,30-35,39-40,43-47,56,64,67,75H,11-13,20,22,25-29H2,1-10H3,(H,57,65)(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70);1-2H3/b24-23-;/t31-,32+,33+,34+,35+,39-,40-,43+,44+,45-,46-,47+,55-;/m0./s1.

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

(2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane has a molecular weight of 1125.37 g/mol, XLogP of 0.89, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylaminomethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2,4,9-trien-21-yl]-3-hydroxy-2,4-dimethylpentanamide;ethane is sourced from PubChem (CID 159115386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).