(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(2R,5R)-5-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
PubChem CID: 163195671
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(2R,5R)-5-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C38H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMIVFHWYEOFHLR-SAWSDJIRSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.923 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.831 |
| Compound Name | (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(2R,5R)-5-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 746.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.299378400000003 |
| Inchi | InChI=1S/C38H66O14/c1-18(2)24(50-34-31(29(45)25(16-39)51-34)52-33-30(48-6)28(44)23(42)17-49-33)8-7-19(3)21-13-22(41)32-35(21,4)11-10-26-36(5)12-9-20(40)14-38(36,47)27(43)15-37(26,32)46/h18-34,39-47H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37+,38+/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]2[C@@H]([C@H]([C@@H](CO2)O)O)OC)[C@H]3C[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@H]([C@@]6([C@@]5(CC[C@@H](C6)O)C)O)O)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients