Alisol A (24-acetate)
PubChem CID: 75412552
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| Compound Synonyms | CHEMBL3632952, Alisol A (24-acetate), Alisol-A 24-acetate, Alisol A 24-monoacetate, Alisol A monoacetate, BDBM50130905, MFCD30478880 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT203, NPT540 |
| Xlogp | 4.4 |
| Molecular Formula | C32H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXHUQVMHWUQNTG-GLHMJAHESA-N |
| Fcsp3 | 0.875 |
| Logs | -4.278 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.382 |
| Compound Name | Alisol A (24-acetate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 532.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.459424400000003 |
| Inchi | InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H](C(C)(C)O)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients