A1C9G
Summary
| Name: | Paxilline |
| Synonyms: | (2R,4bS,6aS,12bS,12cR,14aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one |
| Formula: | C27 H33 N O4 |
| Formal charge: | 0 |
| Formula weight: | 435.555 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R,4bS,6aS,12bS,12cR,14aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},2~{R},5~{S},7~{R},11~{S},14~{S})-1,2-dimethyl-11-oxidanyl-7-(2-oxidanylpropan-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17(22),18,20-pentaen-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C1OC2CCC3(C)C4(C)c5[NH]c6ccccc6c5CC4CCC3(O)C2=CC1=O |
| InChI | InChI | 1.06 | InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1 |
| InChIKey | InChI | 1.06 | ACNHBCIZLNNLRS-UBGQALKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH]1O[CH]2CC[C]3(C)[C](O)(CC[CH]4Cc5c([nH]c6ccccc56)[C]34C)C2=CC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(c5c(c6ccccc6[nH]5)C4)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(c5c(c6ccccc6[nH]5)C4)C)O |
