(2R)-2-[(3R,8S,9R,10S,13R,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methylfuran-3-one
PubChem CID: 101711553
Connections displayed (default: 10).
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R)-2-[(3R,8S,9R,10S,13R,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methylfuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C42H64O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNNCXDZYMORRHA-KCXVRDEASA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.994 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.159 |
| Compound Name | (2R)-2-[(3R,8S,9R,10S,13R,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methylfuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 808.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.387245800000004 |
| Inchi | InChI=1S/C42H64O15/c1-18-28(47)30(49)32(51)35(53-18)56-33-31(50)29(48)22(17-43)54-36(33)55-26-13-11-20-19(37(26,2)3)10-12-23-39(6)15-21(44)34(40(39,7)16-25(46)41(20,23)8)42(9)24(45)14-27(57-42)38(4,5)52/h10,14,18,20-23,26,28-36,43-44,47-52H,11-13,15-17H2,1-9H3/t18-,20-,21+,22+,23-,26+,28-,29+,30+,31-,32+,33+,34-,35-,36-,39-,40+,41-,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)(C)O)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients