(1R,2S,4aR,6aS,6aS,6bR,8aS,10S,11R,12R,12aR,14bS)-2,10,11,12-tetrahydroxy-1,2,6a,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: 163006664
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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 | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4aR,6aS,6aS,6bR,8aS,10S,11R,12R,12aR,14bS)-2,10,11,12-tetrahydroxy-1,2,6a,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 | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OESGCYYQMQWVSZ-QEUALYIOSA-N |
| Fcsp3 | 0.9 |
| Logs | -1.927 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.177 |
| Compound Name | (1R,2S,4aR,6aS,6aS,6bR,8aS,10S,11R,12R,12aR,14bS)-2,10,11,12-tetrahydroxy-1,2,6a,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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.410589600000002 |
| Inchi | InChI=1S/C30H48O6/c1-16-20-17-8-9-19-27(5,11-10-18-25(2,3)22(32)21(31)23(33)29(18,19)7)26(17,4)12-14-30(20,24(34)35)15-13-28(16,6)36/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,22-,23+,26-,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC[C@]1(C)O)C(=O)O)C)(CC[C@@H]5[C@@]4([C@H]([C@@H]([C@H](C5(C)C)O)O)O)C)C |
| Nring | 17.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrocotyle Ranunculoides (Plant) Rel Props:Source_db:cmaup_ingredients