CID 102004601
PubChem CID: 102004601
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| Compound Synonyms | Kansuiphorin C, 133898-77-8, [(4S,5R,6R,10R,12R,14R)-4-Acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate, AKOS040763662, XK178295, (4S,5R,6R,10R,12R,14R)-4-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0(1),?.0(1)?,(1)(2)]pentadeca-2,7-dien-6-yl benzoate |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4S,5R,6R,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C29H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDDLQFSLFADOOA-HQOPOMOQSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -4.914 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.142 |
| Compound Name | CID 102004601 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9476841428571445 |
| Inchi | InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(34-18(4)30)29(28,33)24(15)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20?,21-,22+,24-,25+,28?,29+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients