(3R,5R)-3-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]-10-(hydroxymethyl)-6-methylspiro[4.5]deca-6,9-dien-8-one
PubChem CID: 132521542
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4077567 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,5R)-3-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]-10-(hydroxymethyl)-6-methylspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C26H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQAYFTXVCLZIKH-XXKHUMBQSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -2.617 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.532 |
| Compound Name | (3R,5R)-3-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]-10-(hydroxymethyl)-6-methylspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0063828000000017 |
| Inchi | InChI=1S/C26H40O12/c1-13-6-16(29)7-15(9-27)25(13)5-4-14(8-25)24(2,3)38-22-20(32)19(31)18(30)17(37-22)10-35-23-21(33)26(34,11-28)12-36-23/h6-7,14,17-23,27-28,30-34H,4-5,8-12H2,1-3H3/t14-,17-,18-,19+,20-,21+,22+,23-,25-,26-/m1/s1 |
| Smiles | CC1=CC(=O)C=C([C@@]12CC[C@H](C2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients