(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,13R,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 132577489
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| Compound Synonyms | CHEMBL4088592 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,13R,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C31H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILRUNDIYZZKEFA-JCTZSOHTSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -3.959 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.373 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,13R,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.178257000000002 |
| Inchi | InChI=1S/C31H50O6/c1-26(2)10-12-31(25(35)36)13-11-29(5)18(19(31)15-26)14-21(37-7)23-27(3)16-20(33)24(34)28(4,17-32)22(27)8-9-30(23,29)6/h14,19-24,32-34H,8-13,15-17H2,1-7H3,(H,35,36)/t19-,20+,21+,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1[C@@H](C=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)OC)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients