17,24-Epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane
PubChem CID: 24764364
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| Compound Synonyms | 17,24-epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane, CHEBI:70462, Q27138799, 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C31H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRHYLVNJSZLPMV-IOXGOOADSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -3.982 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.362 |
| Compound Name | 17,24-Epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 536.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.761350000000003 |
| Inchi | InChI=1S/C31H52O7/c1-26(2,35)20-11-15-30(7)21(28(20,5)14-13-23(32)33)10-9-19-24-31(25(34)37-8,18-17-29(19,30)6)16-12-22(38-24)27(3,4)36/h19-22,24,35-36H,9-18H2,1-8H3,(H,32,33)/t19-,20+,21-,22+,24-,28+,29-,30-,31+/m1/s1 |
| Smiles | C[C@@]12CC[C@]3(CC[C@H](O[C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@H]([C@]4(C)CCC(=O)O)C(C)(C)O)C)C(C)(C)O)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients