1-[(3R,5S,6S,8S,9S,10S,11R,13S,14S,17S)-3,6,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 162942810
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[(3R,5S,6S,8S,9S,10S,11R,13S,14S,17S)-3,6,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C21H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HKSGHIIBMAMKKZ-NZTACGCQSA-N |
| Fcsp3 | 0.9523809523809524 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 1-[(3R,5S,6S,8S,9S,10S,11R,13S,14S,17S)-3,6,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.246 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 350.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.314193800000001 |
| Inchi | InChI=1S/C21H34O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h12-19,23-25H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients