52Z
Summary
| Name: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate |
| Synonyms: | GRL-085 |
| Formula: | C30 H42 N2 O10 S |
| Formal charge: | 0 |
| Formula weight: | 622.727 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-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-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)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1S(=O)(N(CC(C(Cc2ccc(cc2)OC)NC(OC3C4C(O)COC4OCC3)=O)O)CC(C)C)=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C30H42N2O10S/c1-19(2)16-32(43(36,37)23-11-9-22(39-4)10-12-23)17-25(33)24(15-20-5-7-21(38-3)8-6-20)31-30(35)42-27-13-14-40-29-28(27)26(34)18-41-29/h5-12,19,24-29,33-34H,13-18H2,1-4H3,(H,31,35)/t24-,25+,26-,27-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | ASQJDYFICBMIJF-MJLLELGHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H](NC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH](NC(=O)O[CH]2CCO[CH]3OC[CH](O)[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)OC)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(Cc1ccc(cc1)OC)NC(=O)OC2CCOC3C2C(CO3)O)O)S(=O)(=O)c4ccc(cc4)OC |
