(3S,4aR,5S,6bR,10R,11S,12aR,14bS)-3,5,10,11-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: 5320633
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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 | 8.0 |
| Iupac Name | (3S,4aR,5S,6bR,10R,11S,12aR,14bS)-3,5,10,11-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 | 4.6 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTDAUCLSJYHNGJ-VDSGJZBESA-N |
| Fcsp3 | 0.9 |
| Logs | -3.782 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.913 |
| Compound Name | (3S,4aR,5S,6bR,10R,11S,12aR,14bS)-3,5,10,11-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 | -5.775989600000002 |
| Inchi | InChI=1S/C30H48O6/c1-25(2)12-17-16-8-9-20-27(5)13-18(31)23(34)26(3,4)19(27)10-11-28(20,6)29(16,7)14-22(33)30(17,24(35)36)15-21(25)32/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@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients