1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-hydroxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
PubChem CID: 21632990
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-hydroxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C29H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PGCCXLDWXXFVMP-XEJPXPGQSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -2.319 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.452 |
| Compound Name | 1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-hydroxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.938228400000001 |
| Inchi | InChI=1S/C29H46O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-24,30-31,33H,6-17H2,1-5H3/t18-,22+,23-,24+,25-,26+,27+,29+/m1/s1 |
| Smiles | CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients