[(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 53248580
Connections displayed (default: 10).
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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 | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.3 |
| Molecular Formula | C39H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVNPPYIHSWFQDL-MIPCKEDXSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -6.602 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.794 |
| Compound Name | [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 | -10.468168413953492 |
| Inchi | InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26,30-32,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,30+,31-,32+,36-,37+,38-,39-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients