(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCC.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
InChIInChI=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
InChIKeyKRKQIOCKODKKOK-GKEHQDCFSA-N
MW1068.28 g/mol
LogP0.91
Rot. Bonds10
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).
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Sources
- PubChem CID 159218824 — identifiers, structure, computed properties (public domain)
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