8FM
Summary
| Name: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| Formula: | C30 H40 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 588.712 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5c(S(=O)(N(CC(C)C)CC(O)C(NC(OC2C1COC3C(C1)C2CO3)=O)Cc4ccccc4)=O)ccc(c5)OC |
| InChI | InChI | 1.03 | InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-27(33)26(13-20-7-5-4-6-8-20)31-30(34)40-28-21-14-24-25(28)18-39-29(24)38-17-21/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29+/m1/s1 |
| InChIKey | InChI | 1.03 | JVINLJIUYCLBEU-JBQMQJJESA-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]3[C@H]4CO[C@H]5OC[C@@H]3[C@H]5C4 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3[CH]4CO[CH]5OC[CH]3[CH]5C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc(cc5)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc(cc5)OC |
