(1S,2R,3R,5R,10R,13R,14S,17R)-1,2,3,14-tetrahydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 16681645
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| Compound Synonyms | CHEMBL376386 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,3R,5R,10R,13R,14S,17R)-1,2,3,14-tetrahydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C27H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RQKPNNORGBQNHF-NZZQETOSSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -3.447 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.683 |
| Compound Name | (1S,2R,3R,5R,10R,13R,14S,17R)-1,2,3,14-tetrahydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.433387400000001 |
| Inchi | InChI=1S/C27H42O6/c1-15(7-6-10-24(2,3)32)16-9-12-27(33)18-13-20(28)19-14-21(29)22(30)23(31)26(19,5)17(18)8-11-25(16,27)4/h7,13,16-17,19,21-23,29-33H,6,8-12,14H2,1-5H3/b15-7+/t16-,17?,19+,21-,22-,23-,25-,26-,27-/m1/s1 |
| Smiles | C/C(=C\CCC(C)(C)O)/[C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Serratula Wolffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all