(1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-7-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol
PubChem CID: 21729350
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-7-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C30H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPGKBRDEEANKGY-NKUSKXMCSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.223 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.535 |
| Compound Name | (1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-7-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 492.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.199794200000001 |
| Inchi | InChI=1S/C30H52O5/c1-19(16-31)21-8-13-30(18-35-21)15-14-28(4)20(25(30)34)6-7-23-26(2)11-10-24(33)27(3,17-32)22(26)9-12-29(23,28)5/h19-25,31-34H,6-18H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@H](CO)[C@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)CO1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients