(3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3,3'-dihydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
PubChem CID: 162933756
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3,3'-dihydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C26H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFDASSVZAKOTME-GDFILEEQSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -1.715 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.413 |
| Compound Name | (3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3,3'-dihydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.887926200000002 |
| Inchi | InChI=1S/C26H40O5/c1-15-20(29)21(30)31-26(15)13-12-24(4)17-6-7-18-22(2,16(17)8-11-25(24,26)5)10-9-19(28)23(18,3)14-27/h15,18-20,27-29H,6-14H2,1-5H3/t15-,18-,19+,20-,22-,23-,24+,25+,26+/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)O[C@@]12CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)C)O |
| 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