(5R,6S,8R,9R,10R,13R,14R,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-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: 101905135
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| Compound Synonyms | CHEMBL3314802 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,6S,8R,9R,10R,13R,14R,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-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 | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGRXXURFZTUACP-PBYWLSQTSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (5R,6S,8R,9R,10R,13R,14R,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-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 | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.820602000000002 |
| Inchi | InChI=1S/C30H48O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19,21-22,24-25,32,34H,9,11-17H2,1-8H3/t19-,21-,22+,24-,25-,27+,28+,29+,30-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1C(=O)C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients