1-[(2'S,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'-yl]propan-1-one
PubChem CID: 21632989
Connections displayed (default: 10).
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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 | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[(2'S,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'-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C29H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYTNTOCFGZVVOR-RSNWTKSGSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -1.811 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.265 |
| Compound Name | 1-[(2'S,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'-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.501928400000001 |
| Inchi | InChI=1S/C29H46O5/c1-7-20(31)24-23(33)17(2)29(34-24)15-14-27(5)19-8-9-21-25(3,18(19)10-13-28(27,29)6)12-11-22(32)26(21,4)16-30/h17,21-24,30,32-33H,7-16H2,1-6H3/t17-,21-,22+,23-,24-,25-,26-,27+,28+,29+/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]([C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)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