3beta,5alpha,6beta-Trihydroxy-7,22-ergostadiene
PubChem CID: 12302764
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| Compound Synonyms | 5.alpha.-Ergosta-7,22-diene-3.beta.,5,6.beta.-triol, Ergosta-7,22-diene-3,5,6-triol, (3.beta.,5.alpha.,6.beta.)-, CHEMBL491545, Ergosta-7,22-diene-3,5,6-triol, (3.beta.,5.alpha.,6.beta.,22E)-, (22E)-Ergosta-7,22-diene-3,5,6-triol #, 3beta,5alpha,6beta-Trihydroxy-7,22-ergostadiene, 3.beta.,5.alpha.,6.beta.-Trihydroxy-7,22-ergostadiene, (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C28H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARXHRTZAVQOQEU-LYHJVHLQSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.239 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.997 |
| Compound Name | 3beta,5alpha,6beta-Trihydroxy-7,22-ergostadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.767872600000001 |
| Inchi | InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19-,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1 |
| Smiles | C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all