1-[(3R,8R,9S,10S,12S,13R,14S,17R)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 145948624
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| Compound Synonyms | CHEMBL4299309 |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | 1-[(3R,8R,9S,10S,12S,13R,14S,17R)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C49H80O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRIXVSZPQJPPAL-ZYRIRAKVSA-N |
| Fcsp3 | 0.9387755102040816 |
| Logs | -4.673 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.465 |
| Compound Name | 1-[(3R,8R,9S,10S,12S,13R,14S,17R)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.534 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 957.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.735398199999999 |
| Inchi | InChI=1S/C49H80O18/c1-24-41(52)31(56-8)19-38(60-24)65-43-26(3)62-40(21-33(43)58-10)67-44-27(4)63-39(22-34(44)59-11)66-42-25(2)61-37(20-32(42)57-9)64-30-13-14-45(6)29(18-30)12-15-48(54)35(45)23-36(51)46(7)47(53,28(5)50)16-17-49(46,48)55/h12,24-27,30-44,51-55H,13-23H2,1-11H3/t24-,25-,26+,27-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48-,49+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@H]3[C@H](O[C@@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5CC[C@]6([C@@H]7C[C@@H]([C@]8([C@](CC[C@]8([C@]7(CC=C6C5)O)O)(C(=O)C)O)C)O)C)C)C)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients