(3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)-2-oxoethoxy]-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 101589319
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)-2-oxoethoxy]-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAFVXYXCHDGMRW-NOVFUMPVSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -2.474 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.084 |
| Compound Name | (3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)-2-oxoethoxy]-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1726960000000015 |
| Inchi | InChI=1S/C29H34O11/c1-12-8-20(37-11-18(32)15-4-6-16(31)7-5-15)23-14(3)28(36)40-27(23)22-13(2)19(9-17(12)22)38-29-26(35)25(34)24(33)21(10-30)39-29/h4-7,17,19-27,29-31,33-35H,1-3,8-11H2/t17-,19-,20+,21+,22-,23+,24+,25-,26+,27+,29+/m0/s1 |
| Smiles | C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)OCC(=O)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients