[(3S,5R,8R,9R,10R,13S,14R,17R)-17-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,6-dien-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 163012049
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,5R,8R,9R,10R,13S,14R,17R)-17-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,6-dien-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C32H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POOYEBUPLHDWHD-PMCWLVPMSA-N |
| Fcsp3 | 0.84375 |
| Logs | -6.075 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.175 |
| Compound Name | [(3S,5R,8R,9R,10R,13S,14R,17R)-17-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,6-dien-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.185843000000002 |
| Inchi | InChI=1S/C32H52O3/c1-21(2)11-10-12-22(3)32(34)20-19-31(9)26(32)14-13-25-29(7)17-16-27(35-23(4)33)28(5,6)24(29)15-18-30(25,31)8/h24-27,34H,1,3,10-20H2,2,4-9H3/t24-,25+,26-,27-,29-,30+,31+,32-/m0/s1 |
| Smiles | CC(=C)CCCC(=C)[C@]1(CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients