Rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane
PubChem CID: 54587250
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| Compound Synonyms | CHEBI:67907, rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane, CHEMBL1774423, Q27136380, rel-(3R)-5-[(4aS,4bR,6aR,7R,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl]-3-methylpentan-2-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | CLYJOENFDBUFKF-JAJNDCFVSA-N |
| Fcsp3 | 0.8275862068965517 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | Rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R)-5-[(4aS,4bR,6aR,7R,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysen-2-yl]-3-methylpentan-2-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.579434600000001 |
| Inchi | InChI=1S/C29H46O4/c1-18(19(2)31)7-8-20-11-13-28(5)21(15-20)9-10-24-26(3)16-22(32)25(33)27(4,17-30)23(26)12-14-29(24,28)6/h9,15,18,22-25,30,32-33H,7-8,10-14,16-17H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1 |
| Smiles | C[C@H](CCC1=CC2=CC[C@H]3[C@]([C@@]2(CC1)C)(CC[C@@H]4[C@@]3(C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)C)C(=O)C |
| Xlogp | 5.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H46O4 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients