[(4R,5R,6aS,8aR,9S)-9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 5318861
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4R,5R,6aS,8aR,9S)-9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C35H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQYIDEWXVLGTDZ-QMVKLJKRSA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -4.652 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.754 |
| Compound Name | [(4R,5R,6aS,8aR,9S)-9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.676222000000003 |
| Inchi | InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+/t22?,23-,24?,25?,26-,27?,28+,31?,32+,33?,34-,35?/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC([C@@]5(C)C=O)O)C)C)C)O)CO)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients