(2R,3R)-N-[(1S,7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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

C54H81N7O15 — CID 159218824

About (2R,3R)-N-[(1S,7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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 159218824) has the molecular formula C54H81N7O15 and a molecular weight of 1068.28 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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: 159218824
• Molecular Formula: C54H81N7O15
• Molecular Weight: 1068.28 g/mol
• Exact Mass: 1067.58
• IUPAC Name: (2R,3R)-N-[(1S,7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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.CC[C@H](C)[C@H]1NC(=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@](O)(CC)[C@@H](C)OC3=CC=C(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/C52H75N7O15.C2H6/c1-11-28(5)40-47(66)58-43-34-18-20-35(21-19-34)74-32(9)52(71,12-2)23-22-38(61)53-25-39(62)72-26-36(51(70)73-31(8)42(49(68)55-40)57-45(64)29(6)44(63)27(3)4)54-48(67)41(30(7)60)56-46(65)37(59(10)50(43)69)24-33-16-14-13-15-17-33;1-2/h13-18,20,22-23,27-32,36-37,40-44,60,63,71H,11-12,19,21,24-26H2,1-10H3,(H,53,61)(H,54,67)(H,55,68)(H,56,65)(H,57,64)(H,58,66);1-2H3/b23-22-;/t28-,29+,30+,31+,32+,36-,37-,40+,41+,42-,43-,44+,52+;/m0./s1
• InChIKey: KRKQIOCKODKKOK-GKEHQDCFSA-N
• XLogP: 0.91
• TPSA: 317.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.28
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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 159218824) is (2R,3R)-N-[(1S,7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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.CC[C@H](C)[C@H]1NC(=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@](O)(CC)[C@@H](C)OC3=CC=C(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,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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 KRKQIOCKODKKOK-GKEHQDCFSA-N. The full InChI is InChI=1S/C52H75N7O15.C2H6/c1-11-28(5)40-47(66)58-43-34-18-20-35(21-19-34)74-32(9)52(71,12-2)23-22-38(61)53-25-39(62)72-26-36(51(70)73-31(8)42(49(68)55-40)57-45(64)29(6)44(63)27(3)4)54-48(67)41(30(7)60)56-46(65)37(59(10)50(43)69)24-33-16-14-13-15-17-33;1-2/h13-18,20,22-23,27-32,36-37,40-44,60,63,71H,11-12,19,21,24-26H2,1-10H3,(H,53,61)(H,54,67)(H,55,68)(H,56,65)(H,57,64)(H,58,66);1-2H3/b23-22-;/t28-,29+,30+,31+,32+,36-,37-,40+,41+,42-,43-,44+,52+;/m0./s1.

What are the key properties of (2R,3R)-N-[(1S,7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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 1068.28 g/mol, XLogP of 0.91, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1S,7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-ethyl-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 159218824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).