methyl (4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylate
PubChem CID: 21594193
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQFMYGOGOSXJFI-SYKGVRNWSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -2.506 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.554 |
| Compound Name | methyl (4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.324864000000002 |
| Inchi | InChI=1S/C31H48O5/c1-26(2)12-14-31(25(35)36-7)15-13-29(5)19(20(31)16-26)8-9-23-27(3)17-21(33)24(34)28(4,18-32)22(27)10-11-30(23,29)6/h8-9,21-24,32-34H,10-18H2,1-7H3/t21-,22-,23-,24-,27+,28-,29-,30-,31+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C=CC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)OC)(C)C)(C[C@H]([C@H]([C@]3(C)CO)O)O)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients