(2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol
PubChem CID: 44575597
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL478809 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C28H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDGFOCPOKUUIFP-FLMXEVAOSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.289 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.962 |
| Compound Name | (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.596160200000001 |
| Inchi | InChI=1S/C28H46O5/c1-16(25(2,3)32)15-23(30)28(6,33)22-10-9-18-17-7-8-20-24(31)21(29)12-14-26(20,4)19(17)11-13-27(18,22)5/h8,17-19,21-24,29-33H,1,7,9-15H2,2-6H3/t17-,18-,19-,21-,22-,23-,24+,26+,27-,28-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@](C)([C@H](CC(=C)C(C)(C)O)O)O)CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all