3beta-Acetoxyfern-9(11)-en-19beta-ol
PubChem CID: 21601592
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| Compound Synonyms | 3beta-Acetoxyfern-9(11)-en-19beta-ol, [(1S,3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-1-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate, ((1S,3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-1-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysen-9-yl) acetate, (1R,2R,5R,6R,8S,9R,10S,14S,17S,19R)-8-Hydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo(11.8.0.0,.0,.0,)henicos-12-en-17-yl acetic acid, (1R,2R,5R,6R,8S,9R,10S,14S,17S,19R)-8-Hydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-12-en-17-yl acetic acid, CHEBI:197828, 3b-Acetoxyfern-9(11)-en-19b-ol |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-1-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Is Pains | False |
| Molecular Formula | C32H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFDHHJKYPBEVIK-WPVCIHFHSA-N |
| Fcsp3 | 0.90625 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 3beta-Acetoxyfern-9(11)-en-19beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.838743000000001 |
| Inchi | InChI=1S/C32H52O3/c1-19(2)23-18-24(34)27-30(23,7)16-17-31(8)22-10-11-25-28(4,5)26(35-20(3)33)13-14-29(25,6)21(22)12-15-32(27,31)9/h12,19,22-27,34H,10-11,13-18H2,1-9H3/t22-,23+,24-,25-,26-,27+,29+,30+,31+,32-/m0/s1 |
| Smiles | CC(C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Osyris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients