[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
PubChem CID: 390635
Connections displayed (default: 10).
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| Compound Synonyms | 210046-65-4, NSC688237, Compound NP-017512, CHEMBL1964386, AKOS040735365, NSC-688237, NCGC00385281-01, NCI60_031835, (triacetoxy-hydroxy-pentamethyl-oxo-[?]yl) benzoate, 1H-Cyclopent[a]s-indacen-1-one, 4,8,9a-tris(acetyloxy)-7-(benzoyloxy)tetradecahydro-4a-hydroxy-2,2,3b,6,8a-pentamethyl-, (3aS,3bS,4R,4aR,6S,7S,7aR,8R,8aR,9aS)-, NCGC00385281-01_C33H42O10_1H-Cyclopent[a]-s-indacen-1-one, 4,8,9a-tris(acetyloxy)-7-(benzoyloxy)tetradecahydro-4a-hydroxy-2,2,3b,6,8a-pentamethyl-, (3aS,3bS,4R,4aR,6S,7S,7aR,8R,8aR,9aS)- |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C33H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEQTVHJLWRGNIY-ANWQMKQLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.618 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.462 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.700827613953491 |
| Inchi | InChI=1S/C33H42O10/c1-17-14-32(39)23(24(17)42-26(37)21-12-10-9-11-13-21)25(40-18(2)34)30(7)16-33(43-20(4)36)22(15-29(5,6)27(33)38)31(30,8)28(32)41-19(3)35/h9-13,17,22-25,28,39H,14-16H2,1-8H3/t17-,22-,23+,24-,25+,28+,30-,31+,32+,33-/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)CC(C5=O)(C)C)OC(=O)C)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients