A1ACE
Summary
| Name: | (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one |
| Formula: | C35 H39 N O6 |
| Formal charge: | 0 |
| Formula weight: | 569.687 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-6-[4-[(3-aminophenyl)methyl]phenyl]-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1cccc(c1)Cc1ccc(cc1)C1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO |
| InChI | InChI | 1.06 | InChI=1S/C35H39NO6/c1-33-13-12-25(38)16-23(33)10-11-26-27-17-30-35(29(40)19-37,34(27,2)18-28(39)31(26)33)42-32(41-30)22-8-6-20(7-9-22)14-21-4-3-5-24(36)15-21/h3-9,12-13,15-16,26-28,30-32,37,39H,10-11,14,17-19,36H2,1-2H3/t26-,27-,28+,30+,31+,32+,33-,34-,35+/m0/s1 |
| InChIKey | InChI | 1.06 | MPEPSOPXQDGEHP-XSZYCUJUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)c6ccc(Cc7cccc(N)c7)cc6 |
| SMILES | CACTVS | 3.385 | C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)c6ccc(Cc7cccc(N)c7)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)c5ccc(cc5)Cc6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C=C[C@]37C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CC(C3C(C1CC4C2(OC(O4)c5ccc(cc5)Cc6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C=CC37C)O |
