[(3S,4aR,6aR,6aR,6bR,8aS,10R,12R,12aR,14aR,14bR)-10-acetyloxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
PubChem CID: 24878960
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| Compound Synonyms | CHEMBL506936 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,4aR,6aR,6aR,6bR,8aS,10R,12R,12aR,14aR,14bR)-10-acetyloxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C34H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTKJAYFFCNKEFR-KGLDOJJDSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -6.362 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.437 |
| Compound Name | [(3S,4aR,6aR,6aR,6bR,8aS,10R,12R,12aR,14aR,14bR)-10-acetyloxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 526.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.499572400000003 |
| Inchi | InChI=1S/C34H54O4/c1-20-21(2)29-24-11-12-27-32(8)15-14-28(38-23(4)36)30(5,6)26(32)13-16-34(27,10)33(24,9)18-17-31(29,7)19-25(20)37-22(3)35/h21,24-29H,1,11-19H2,2-10H3/t21-,24+,25+,26-,27+,28-,29+,31-,32-,33+,34+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C[C@H](C1=C)OC(=O)C)C)C)C)(C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients