[(3S,6R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
PubChem CID: 10507861
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(3S,6R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C32H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUVLEXPUGUFDLX-ICVYSCBVSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(3S,6R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.288 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 604.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.011152413953491 |
| Inchi | InChI=1S/C32H44O11/c1-16(34)41-23-13-21-20(7-10-31(3)19(8-11-32(21,31)39)17-4-5-25(35)40-15-17)30(2)9-6-18(12-22(23)30)42-29-28(38)27(37)26(36)24(14-33)43-29/h4-5,12,15,18-21,23-24,26-29,33,36-39H,6-11,13-14H2,1-3H3/t18-,19+,20-,21+,23+,24+,26+,27-,28+,29+,30+,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Maritima (Plant) Rel Props:Source_db:cmaup_ingredients