(1R,1'S,2S,3R,4aS,4bR,8S,10aS,10bR,12aR)-1,1'-bis(hydroxymethyl)-1,1',4a,10a,10b-pentamethylspiro[3,4,4b,9,10,11,12,12a-octahydro-2H-chrysene-8,3'-cyclopentane]-2,3-diol
PubChem CID: 12113784
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,1'S,2S,3R,4aS,4bR,8S,10aS,10bR,12aR)-1,1'-bis(hydroxymethyl)-1,1',4a,10a,10b-pentamethylspiro[3,4,4b,9,10,11,12,12a-octahydro-2H-chrysene-8,3'-cyclopentane]-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C29H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WALCWEJDMSYABA-KTRFSCICSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.059 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.112 |
| Compound Name | (1R,1'S,2S,3R,4aS,4bR,8S,10aS,10bR,12aR)-1,1'-bis(hydroxymethyl)-1,1',4a,10a,10b-pentamethylspiro[3,4,4b,9,10,11,12,12a-octahydro-2H-chrysene-8,3'-cyclopentane]-2,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.079834600000002 |
| Inchi | InChI=1S/C29H46O4/c1-24(17-30)10-12-29(16-24)13-11-27(4)19(14-29)6-7-22-25(2)15-20(32)23(33)26(3,18-31)21(25)8-9-28(22,27)5/h6-7,14,20-23,30-33H,8-13,15-18H2,1-5H3/t20-,21-,22-,23-,24+,25+,26+,27-,28-,29+/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2(C1)CC[C@@]3(C(=C2)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients