3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 44445808
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| Compound Synonyms | CHEMBL400878 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C29H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDRLOGIHAUBLRR-WFIZCESASA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.454 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.274 |
| Compound Name | 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6812044000000013 |
| Inchi | InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-11-16-4-5-20-19(28(16,3)21(30)12-17)6-8-27(2)18(7-9-29(20,27)35)15-10-22(31)36-13-15/h10,14,16-21,23-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17+,18+,19-,20+,21+,23-,24+,25+,26-,27+,28-,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all