[(1R,3R,6S,8R,11S,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 162925514
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1R,3R,6S,8R,11S,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C37H60O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRLGNHGNKSPOGU-ZXQUZLTDSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -5.406 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.878 |
| Compound Name | [(1R,3R,6S,8R,11S,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.414 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 680.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.208931200000005 |
| Inchi | InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,33+,34-,35-,36-,37+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]2O)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@]7(CC[C@H](O7)C(C)(C)O)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dicranopteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients