A1CAJ
Summary
| Name: | (1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| Formula: | C38 H50 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 694.877 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 3.1.0.0 | [(4~{S},5~{S},9~{S})-9-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-4-yl] ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCCC21CCOC(C2)c1ccccc1OC |
| InChI | InChI | 1.06 | InChI=1S/C38H50N2O8S/c1-27(2)25-40(49(43,44)30-18-16-29(45-3)17-19-30)26-33(41)32(23-28-11-6-5-7-12-28)39-37(42)48-36-15-10-20-38(36)21-22-47-35(24-38)31-13-8-9-14-34(31)46-4/h5-9,11-14,16-19,27,32-33,35-36,41H,10,15,20-26H2,1-4H3,(H,39,42)/t32-,33+,35-,36-,38-/m0/s1 |
| InChIKey | InChI | 1.06 | SLAPWWFZEIEUPQ-JCMMMJEOSA-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]3CCC[C@@]34CCO[C@@H](C4)c5ccccc5OC |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCC[C]34CCO[CH](C4)c5ccccc5OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCC[C@@]23CCO[C@@H](C3)c4ccccc4OC)O)S(=O)(=O)c5ccc(cc5)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCCC23CCOC(C3)c4ccccc4OC)O)S(=O)(=O)c5ccc(cc5)OC |
