[(1S,3R,6S,8R,11R,12S,13R,14R,15R,16S)-14-acetyloxy-13-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-16-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
PubChem CID: 21637573
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| Compound Synonyms | CHEMBL3608829 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,3R,6S,8R,11R,12S,13R,14R,15R,16S)-14-acetyloxy-13-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-16-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C39H62O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTUVNDNQOWCQSL-JYXUTFFHSA-N |
| Fcsp3 | 0.9487179487179488 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(1S,3R,6S,8R,11R,12S,13R,14R,15R,16S)-14-acetyloxy-13-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-16-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.424 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 722.424 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 722.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.599160600000003 |
| Inchi | InChI=1S/C39H62O12/c1-20(40)48-19-39-16-15-38-18-37(38)14-12-25(50-32-28(44)27(43)22(42)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(45)29(49-21(2)41)30(39)35(7)13-11-26(51-35)34(5,6)46/h22-32,42-46H,9-19H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,35+,36-,37-,38+,39+/m1/s1 |
| Smiles | CC(=O)OC[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1([C@H]([C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)OC(=O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients