Methyl 24-Acetoxypolpunonate
PubChem CID: 44559601
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| Compound Synonyms | Methyl 24-acetoxypolpunonate, CHEMBL501488, methyl (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-8a-(acetyloxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (2R,4aS,6aR,6aR,6bS,8aR,9R,12aS,14aS,14bR)-8a-(acetyloxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C33H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHXONCDDHKTKRA-CEIIXAQYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -5.349 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.422 |
| Compound Name | Methyl 24-Acetoxypolpunonate |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.595298800000002 |
| Inchi | InChI=1S/C33H52O5/c1-21-23(35)9-10-25-30(5)16-18-32(7)26-19-29(4,27(36)37-8)14-13-28(26,3)15-17-31(32,6)24(30)11-12-33(21,25)20-38-22(2)34/h21,24-26H,9-20H2,1-8H3/t21-,24-,25-,26+,28+,29+,30+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)COC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Ochracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all