5-[(3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4,11,14-trihydroxy-10,13-dimethyl-12-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 21579656
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 5-[(3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4,11,14-trihydroxy-10,13-dimethyl-12-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C29H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLZPINQGGDBAKV-YYZAXNALSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -2.338 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.017 |
| Compound Name | 5-[(3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4,11,14-trihydroxy-10,13-dimethyl-12-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8281936000000021 |
| Inchi | InChI=1S/C29H40O11/c1-27-9-8-18(40-26-24(35)22(33)17(30)12-39-26)21(32)16(27)5-4-15-20(27)23(34)25(36)28(2)14(7-10-29(15,28)37)13-3-6-19(31)38-11-13/h3,6,11,14-18,20-24,26,30,32-35,37H,4-5,7-10,12H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-,22+,23+,24-,26+,27+,28+,29+/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@H]([C@@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients