[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
PubChem CID: 102473745
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C39H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSKHKBZBSJRPBG-RZBNEHSBSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -5.478 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.13 |
| Compound Name | [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.739816290909094 |
| Inchi | InChI=1S/C39H54O5/c1-34(2)15-16-36(5)17-18-38(7)27(28(36)23-34)22-29(42)33-37(6)13-12-31(35(3,4)30(37)11-14-39(33,38)8)44-32(43)10-9-24-19-25(40)21-26(41)20-24/h9-10,19-22,28,30-31,33,40-41H,11-18,23H2,1-8H3/b10-9+/t28-,30-,31-,33+,36+,37-,38+,39+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=CC(=C6)O)O)C)C)[C@@H]1CC(CC2)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients