(1R,4aR,6aS,6aS,6bR,8aS,10R,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 72714832
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4aR,6aS,6aS,6bR,8aS,10R,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEMIZUSBKJGJDW-OQYXBDBKSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.302 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.864 |
| Compound Name | (1R,4aR,6aS,6aS,6bR,8aS,10R,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.542889600000001 |
| Inchi | InChI=1S/C30H48O6/c1-25(2)12-14-30(24(35)36)15-13-27(5)16(19(30)21(25)32)8-9-18-28(27,6)11-10-17-26(3,4)22(33)20(31)23(34)29(17,18)7/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19+,20-,21+,22-,23+,27+,28+,29-,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@H](C(CC5)(C)C)O)C(=O)O)C)([C@@H]([C@H]([C@@H](C3(C)C)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Ridleyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hedysarum Denticulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helichrysum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients