(5R,10S,13R,14R,17R)-17-[(2R)-4-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
PubChem CID: 163027380
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,10S,13R,14R,17R)-17-[(2R)-4-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHGMYNLRIYMOGS-SIKGAPLHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.244 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.327 |
| Compound Name | (5R,10S,13R,14R,17R)-17-[(2R)-4-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.666502800000002 |
| Inchi | InChI=1S/C30H46O4/c1-18(8-9-24-30(7,17-31)34-24)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31H,8-17H2,1-7H3/t18-,19-,22+,24-,27-,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](CC[C@@H]1[C@@](O1)(C)CO)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C(=O)C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients