[(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID: 163079421
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C38H62O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIPOOHDDUAPIFF-DSLFZHOISA-N |
| Fcsp3 | 0.9736842105263158 |
| Logs | -3.698 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.087 |
| Compound Name | [(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.429 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 694.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.803198600000003 |
| Inchi | InChI=1S/C38H62O11/c1-19(40)46-28-26(43)22(17-39)47-31(27(28)44)48-24-10-12-38-18-37(38)14-13-34(6)30(36(8)11-9-25(49-36)33(4,5)45)21(42)16-35(34,7)23(37)15-20(41)29(38)32(24,2)3/h20-31,39,41-45H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30-,31-,34+,35-,36+,37-,38+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@H]5C[C@@H]([C@@H]4C2(C)C)O)C)O)[C@]7(CC[C@H](O7)C(C)(C)O)C)C)CO)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Demissum (Plant) Rel Props:Source_db:cmaup_ingredients