(2R)-6-methyl-2-[(3S,5R,9R,10R,12R,13S,14R,16S,17S)-3,12,16-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
PubChem CID: 162661965
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4778535 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-6-methyl-2-[(3S,5R,9R,10R,12R,13S,14R,16S,17S)-3,12,16-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZPDAPOLQNSPGQ-XNCOPGPMSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.756 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.661 |
| Compound Name | (2R)-6-methyl-2-[(3S,5R,9R,10R,12R,13S,14R,16S,17S)-3,12,16-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.740395800000002 |
| Inchi | InChI=1S/C30H48O5/c1-17(2)9-8-10-18(26(34)35)25-21(31)16-29(6)19-11-12-22-27(3,4)23(32)13-14-28(22,5)20(19)15-24(33)30(25,29)7/h9,11,18,20-25,31-33H,8,10,12-16H2,1-7H3,(H,34,35)/t18-,20+,21+,22+,23+,24-,25-,28-,29-,30+/m1/s1 |
| Smiles | CC(=CCC[C@H]([C@@H]1[C@H](C[C@]2([C@]1([C@@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients