(2R,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID: 12304679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLHMWJANFQYUES-VXJFNEKYSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.493 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.646 |
| Compound Name | (2R,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.070695800000002 |
| Inchi | InChI=1S/C30H48O5/c1-25(2)20-9-12-28(5)21(27(20,4)11-10-22(25)32)8-7-18-19-15-26(3,24(34)35)13-14-30(19,17-31)23(33)16-29(18,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23-,26+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]1(CC[C@]2([C@@H](C1)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)CO)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salsola Collina (Plant) Rel Props:Source_db:cmaup_ingredients