(3R,4S,6aR,9R,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,8a,9,10,12a,14,14a-tetradecahydropicene-4,9-dicarboxylic acid
PubChem CID: 5316840
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4S,6aR,9R,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,8a,9,10,12a,14,14a-tetradecahydropicene-4,9-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCDVYLFMVOQPOQ-SOOBWSNPSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.562 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.477 |
| Compound Name | (3R,4S,6aR,9R,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,8a,9,10,12a,14,14a-tetradecahydropicene-4,9-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.754291200000003 |
| Inchi | InChI=1S/C30H44O6/c1-15-13-18(25(33)34)17-9-11-28(4)19(23(17)16(15)2)7-8-21-27(3)14-20(31)24(32)30(6,26(35)36)22(27)10-12-29(21,28)5/h7,17-18,20-24,31-32H,8-14H2,1-6H3,(H,33,34)(H,35,36)/t17?,18-,20?,21?,22?,23?,24+,27-,28?,29-,30+/m1/s1 |
| Smiles | CC1=C(C2C(CCC3(C2=CCC4[C@]3(CCC5[C@@]4(CC([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C)[C@@H](C1)C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:cmaup_ingredients