[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 10793511
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C39H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIHRTYNJAACOFO-ATKIIQCASA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -5.894 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.598 |
| Compound Name | [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 588.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.48236841395349 |
| Inchi | InChI=1S/C39H56O4/c1-34(2)20-22-39(25-40)23-21-37(6)28(29(39)24-34)13-14-31-36(5)18-17-32(35(3,4)30(36)16-19-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-13,15,29-32,40-41H,14,16-25H2,1-7H3/b15-10-/t29-,30-,31+,32-,36-,37+,38+,39+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients