(3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
PubChem CID: 162909865
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C39H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRPZNOLWSDIWHZ-GPYFSNQCSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.795 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.592 |
| Compound Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 760.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.710945800000004 |
| Inchi | InChI=1S/C39H68O14/c1-18(2)23(51-35-32(46)30(44)25(16-40)53-35)9-8-19(3)20-14-21(41)34-37(20,4)13-11-27-38(5)12-10-24(29(43)28(38)22(42)15-39(27,34)47)52-36-33(49-7)31(45)26(48-6)17-50-36/h18-36,40-47H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)C)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)OC)O)OC)C)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Source_db:cmaup_ingredients