DL4
Summary
Name: | (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid |
Formula: | C27 H42 O3 |
Formal charge: | 0 |
Formula weight: | 414.621 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid |
OpenEye OEToolkits | 1.5.0 | (2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(C)CCCC(C)C2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
SMILES | CACTVS | 3.341 | C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
InChI | InChI | 1.03 | InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1 |
InChIKey | InChI | 1.03 | PSXQJZDFWDKBIP-MNVVPKPGSA-N |