53F
Summary
| Name: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate |
| Formula: | C29 H41 N3 O9 S |
| Formal charge: | 0 |
| Formula weight: | 607.716 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)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)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)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methoxyphenyl)-3-oxidanyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(OC2CCOC3C2C(O)CO3)=O)Cc4ccc(OC)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C29H41N3O9S/c1-18(2)15-32(42(36,37)22-10-6-20(30)7-11-22)16-24(33)23(14-19-4-8-21(38-3)9-5-19)31-29(35)41-26-12-13-39-28-27(26)25(34)17-40-28/h4-11,18,23-28,33-34H,12-17,30H2,1-3H3,(H,31,35)/t23-,24+,25-,26-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | KEQIOKDPCJEDQX-QWGZUQTQSA-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(N)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(N)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)N |
| 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)N |
