[(1S,4aS,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID: 93473163
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aS,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C30H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSHSXBTZJKLHPW-QWOPETRYSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.43 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.431 |
| Compound Name | [(1S,4aS,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8897698857142875 |
| Inchi | InChI=1S/C30H40O12/c1-16(2)11-24(35)42-29-25-18(12-31)6-9-21(25)19(14-38-29)15-39-30-28(27(37)26(36)22(13-32)40-30)41-23(34)10-5-17-3-7-20(33)8-4-17/h3-5,7-8,10,14,16,18,21-22,25-33,36-37H,6,9,11-13,15H2,1-2H3/b10-5+/t18-,21-,22-,25-,26-,27+,28-,29+,30-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@@H]2[C@H](CC[C@@H]2C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllosma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Proustia Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients