52W
Summary
| Name: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| Synonyms: | GRL-015 |
| Formula: | C29 H40 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 592.701 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| OpenEye OEToolkits | 1.9.2 | [(3R,3aS,4S,7aS)-3-oxidanyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(CC(C)C)(S(c1ccc(OC)cc1)(=O)=O)CC(C(Cc2ccccc2)NC(OC4C3C(COC3OCC4)O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H40N2O9S/c1-19(2)16-31(41(35,36)22-11-9-21(37-3)10-12-22)17-24(32)23(15-20-7-5-4-6-8-20)30-29(34)40-26-13-14-38-28-27(26)25(33)18-39-28/h4-12,19,23-28,32-33H,13-18H2,1-3H3,(H,30,34)/t23-,24+,25-,26-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | BCSIHXKFONPDJO-QWGZUQTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCO[C@H]4OC[C@H](O)[C@@H]34 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCO[CH]4OC[CH](O)[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2[C@H](CO3)O)O)S(=O)(=O)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC3C2C(CO3)O)O)S(=O)(=O)c4ccc(cc4)OC |
