3-[(3S,3aR,5aR,6S,7S,9S,9aR,9bR)-9-hydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID: 163011412
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(3S,3aR,5aR,6S,7S,9S,9aR,9bR)-9-hydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPSITCZZNYQRQF-MOXMJWMASA-N |
| Fcsp3 | 0.9 |
| Logs | -4.614 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.441 |
| Compound Name | 3-[(3S,3aR,5aR,6S,7S,9S,9aR,9bR)-9-hydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.241295000000002 |
| Inchi | InChI=1S/C30H50O5/c1-18(2)21-17-23(31)30(8)22(27(21,5)14-13-25(32)33)10-9-19-20(11-15-28(19,30)6)29(7)16-12-24(35-29)26(3,4)34/h19-24,31,34H,1,9-17H2,2-8H3,(H,32,33)/t19-,20+,21+,22-,23+,24+,27+,28-,29+,30+/m1/s1 |
| Smiles | CC(=C)[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@H](O4)C(C)(C)O)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients