Marianine
PubChem CID: 11569021
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| Compound Synonyms | Marianine, CHEBI:66673, 24-methylene-7-oxo-lanosta-8(9)-3beta,25-diol, (3beta)-3,25-dihydroxy-24-methylidenelanost-8-en-7-one, (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one, (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-((2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-7-one, 24-Methylene-7-oxo-lanosta-8(9)-3b,25-diol, 24-Methylene-7-oxo-lanosta-8(9)-3I2,25-diol, Q27135293, 886437-19-0 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVPFSDRHWXKUSF-FRIHGVDDSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -5.264 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.733 |
| Compound Name | Marianine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.901575600000001 |
| Inchi | InChI=1S/C31H50O3/c1-19(10-11-20(2)28(5,6)34)21-12-17-31(9)26-22(13-16-30(21,31)8)29(7)15-14-25(33)27(3,4)24(29)18-23(26)32/h19,21,24-25,33-34H,2,10-18H2,1,3-9H3/t19-,21-,24+,25+,29-,30-,31+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients