11-Deoxyalisol A
PubChem CID: 122194873
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| Compound Synonyms | CHEMBL3632954, 11-Deoxyalisol A, BDBM50130908, 155800-98-9 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Target Id | NPT203, NPT540 |
| Xlogp | 5.0 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXFVPKAJKNKSNF-DNRQRXMOSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.553 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.964 |
| Compound Name | 11-Deoxyalisol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.603301200000002 |
| Inchi | InChI=1S/C30H50O4/c1-18(17-21(31)25(33)27(4,5)34)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31,33-34H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2CC[C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C |
| 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