(3E,5E)-6-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hepta-3,5-dien-2-one
PubChem CID: 73055307
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| Compound Synonyms | (3beta,?6alpha,?12beta,?20E,?22E)?-3,?6,?12-?Trihydroxy-27-?Nordammara-?20(22)?,?23-?dien-?25-?one, 1520093-57-5, CHEMBL3098968 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3E,5E)-6-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hepta-3,5-dien-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C29H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXRHEPGWQMFCLZ-HDTLITMVSA-N |
| Fcsp3 | 0.8275862068965517 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3E,5E)-6-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hepta-3,5-dien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 458.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.8878346000000015 |
| Inchi | InChI=1S/C29H46O4/c1-17(9-8-10-18(2)30)19-11-14-28(6)24(19)20(31)15-22-27(5)13-12-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h8-10,19-25,31-33H,11-16H2,1-7H3/b10-8+,17-9+/t19-,20-,21+,22-,23+,24+,25+,27-,28-,29-/m1/s1 |
| Smiles | CC(=O)/C=C/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients