(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R)-7-hydroxy-5-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
PubChem CID: 162875567
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R)-7-hydroxy-5-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C34H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNZWIYAOZVPPCK-GETYODHXSA-N |
| Fcsp3 | 0.8823529411764706 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R)-7-hydroxy-5-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.387 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 624.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8128344000000016 |
| Inchi | InChI=1S/C34H56O10/c1-18(11-14-35)7-8-19(2)25-26(38)27(39)30-33(25,4)13-10-24-32(3)12-9-20(15-21(32)22(36)16-34(24,30)40)44-31-29(42-6)28(41-5)23(37)17-43-31/h7-8,15,18-20,22-31,35-40H,9-14,16-17H2,1-6H3/b8-7+/t18-,19+,20-,22+,23+,24+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34-/m0/s1 |
| Smiles | C[C@H](CCO)/C=C/[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)OC)OC)O)O)C)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 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