(2R,3R,4R,4aS,6aR,6bS,14aS,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-4-carboxylic acid
PubChem CID: 162942638
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4R,4aS,6aR,6bS,14aS,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMQNCNOQIYLMHF-AQEANRPFSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.862 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.985 |
| Compound Name | (2R,3R,4R,4aS,6aR,6bS,14aS,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.496632854545456 |
| Inchi | InChI=1S/C29H40O4/c1-16-7-8-18-11-13-27(4)19(23(18)17(16)2)9-10-21-26(3)15-20(30)24(31)29(6,25(32)33)22(26)12-14-28(21,27)5/h7-9,20-22,24,30-31H,10-15H2,1-6H3,(H,32,33)/t20-,21+,22+,24+,26-,27-,28-,29-/m1/s1 |
| Smiles | CC1=C(C2=C(CC[C@@]3(C2=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O)O)O)C)C)C)C=C1)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients