FKP
Summary
| Name: | METHYLPIPERAZINOFORSKOLIN |
| Formula: | C30 H50 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 550.727 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl 5-(4-methylpiperazin-1-yl)pentanoate |
| OpenEye OEToolkits | 1.5.0 | [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3CC(OC4(C(OC(=O)CCCCN1CCN(C)CC1)C(O)C2C(CCC(O)C2(C)C34O)(C)C)C)(\C=C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1CCN(CCCCC(=O)O[C@H]2[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]4(O)C(=O)C[C@@](C)(O[C@]24C)C=C)CC1 |
| SMILES | CACTVS | 3.341 | CN1CCN(CCCCC(=O)O[CH]2[CH](O)[CH]3C(C)(C)CC[CH](O)[C]3(C)[C]4(O)C(=O)C[C](C)(O[C]24C)C=C)CC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CC[C@@H]([C@]2([C@H]1[C@@H]([C@@H]([C@@]3([C@@]2(C(=O)C[C@](O3)(C)C=C)O)C)OC(=O)CCCCN4CCN(CC4)C)O)C)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)OC(=O)CCCCN4CCN(CC4)C)O)C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C30H50N2O7/c1-8-27(4)19-21(34)30(37)28(5)20(33)12-13-26(2,3)24(28)23(36)25(29(30,6)39-27)38-22(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,20,23-25,33,36-37H,1,9-19H2,2-7H3/t20-,23-,24-,25-,27-,28-,29+,30-/m0/s1 |
| InChIKey | InChI | 1.03 | UNNWBVSRDSMIDQ-QAMJDCALSA-N |
