3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID: 101035071
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOGUYBVFXPYHRJ-FASUEVNJSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -3.566 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.955 |
| Compound Name | 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 508.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7607880000000025 |
| Inchi | InChI=1S/C30H52O6/c1-24(2,33)21-12-16-28(7)22(26(21,5)14-13-23(31)32)10-9-19-20(11-15-27(19,28)6)29(8)17-18-30(35,36-29)25(3,4)34/h19-22,33-35H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,26+,27-,28-,29+,30?/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(C)(C)O)C)[C@@]4(CCC(O4)(C(C)(C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Lawii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients