[(4R,5R,6aS,8aR)-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 5318850
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4R,5R,6aS,8aR)-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C35H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBLRZFCEDOUFPK-XHYCCFQOSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(4R,5R,6aS,8aR)-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-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 | 572.408 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 572.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 572.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.165827400000004 |
| Inchi | InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10+/t22?,23-,24?,25?,26+,27?,28-,32?,33?,34+,35?/m0/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(C5(C)C)O)C)C)C)O)CO)(C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients