methyl (4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate
PubChem CID: 163003387
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C33H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPATZCPIXWDKQN-SBNNOXCCSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -5.947 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.082 |
| Compound Name | methyl (4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.421898800000003 |
| Inchi | InChI=1S/C33H52O5/c1-20(34)38-25-12-13-31(7)24-11-10-21-22-18-28(2,3)14-15-30(22,6)16-17-33(21,27(36)37-9)32(24,8)19-23(35)26(31)29(25,4)5/h10,22-26,35H,11-19H2,1-9H3/t22-,23+,24+,25-,26-,30+,31+,32+,33+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC=C4[C@@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(C[C@H]([C@H]2C1(C)C)O)C)C(=O)OC)C)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psychotria Klugii (Plant) Rel Props:Source_db:cmaup_ingredients