(5R,6S,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
PubChem CID: 101905137
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| Compound Synonyms | CHEMBL3314803 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,6S,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PRYWTJKSEPIXRW-VTPHGMQVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (5R,6S,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.880295800000002 |
| Inchi | InChI=1S/C30H48O5/c1-25(2,34)12-9-13-30(8,35)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h9,12,18,20-21,23-24,32,34-35H,10-11,13-17H2,1-8H3/b12-9+/t18-,20-,21+,23-,24-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1[C@H](C[C@@]3([C@@H]2CC(=O)[C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O)C)C)O)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients