3,7-Dideacetylkhivorin
PubChem CID: 46878893
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| Compound Synonyms | 3,7-Dideacetylkhivorin, 1alpha-acetyloxy-14,15beta:21,23-diepoxy-3alpha,7alpha-dihydroxy-4,4,8-trimethyl-D-\ homo-24-nor-17-oxochola-20,22-dien-16-one, ((1S,2R,4S,7S,8S,11R,12S,13S,15R,17S,19R)-7-(furan-3-yl)-15,19-dihydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo(9.8.0.02,4.02,8.012,17)nonadecan-13-yl) acetate, [(1S,2R,4S,7S,8S,11R,12S,13S,15R,17S,19R)-7-(furan-3-yl)-15,19-dihydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-13-yl] acetate, 3,7-dideacetyl khiovrin, CHEMBL1081405, 30316-66-6 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,4S,7S,8S,11R,12S,13S,15R,17S,19R)-7-(furan-3-yl)-15,19-dihydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-13-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C28H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKVZJSUBXGBGNO-JOJSCMCXSA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 3,7-Dideacetylkhivorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.990322577777779 |
| Inchi | InChI=1S/C28H38O8/c1-14(29)34-20-12-18(30)24(2,3)17-11-19(31)27(6)16(26(17,20)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)36-22/h8,10,13,16-22,30-31H,7,9,11-12H2,1-6H3/t16-,17+,18-,19-,20+,21+,22-,25+,26-,27+,28-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H](C([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3([C@@H](C2)O)C)O5)C6=COC=C6)C)C)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients