1KG
Summary
| Name: | (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate |
| Formula: | C30 H48 O4 |
| Formal charge: | 0 |
| Formula weight: | 472.7 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC(C)CCC5OC4C(C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)C4)C)C5C)CC |
| InChI | InChI | 1.03 | InChI=1S/C30H48O4/c1-6-27(32)33-17-18(2)7-10-25-19(3)28-26(34-25)16-24-22-9-8-20-15-21(31)11-13-29(20,4)23(22)12-14-30(24,28)5/h8,18-19,21-26,28,31H,6-7,9-17H2,1-5H3/t18-,19-,21+,22-,23+,24+,25-,26+,28+,29+,30+/m1/s1 |
| InChIKey | InChI | 1.03 | LPEDPXMEGSUFII-ORSAPSQYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C |
| SMILES | CACTVS | 3.370 | CCC(=O)OC[CH](C)CC[CH]1O[CH]2C[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]3(C)[CH]2[CH]1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(=O)OC[C@H](C)CC[C@@H]1[C@H]([C@H]2[C@@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=O)OCC(C)CCC1C(C2C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)C |
