(1R,4R,5R,6R,9R,10S,11R,12R,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
PubChem CID: 54672302
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| Compound Synonyms | CHEMBL4204107, BDBM50456387 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,4R,5R,6R,9R,10S,11R,12R,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 1.4 |
| Molecular Formula | C32H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHPRMYZBBHLQAM-SXCZTZLJSA-N |
| Fcsp3 | 0.90625 |
| Logs | -3.658 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.228 |
| Compound Name | (1R,4R,5R,6R,9R,10S,11R,12R,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.146807400000003 |
| Inchi | InChI=1S/C32H48O9/c1-15-12-16(33)24(37)32(39)23(15)28(4)10-11-31-14-30(31)9-8-20(41-25-22(36)21(35)17(34)13-40-25)27(2,3)18(30)6-7-19(31)29(28,5)26(32)38/h7,15,17-18,20-26,34-39H,6,8-14H2,1-5H3/t15-,17-,18+,20+,21+,22-,23-,24+,25+,26-,28-,29-,30-,31+,32-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@H]([C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients