(2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(acetyloxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
PubChem CID: 10529766
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| Compound Synonyms | CHEMBL474062, BDBM50478901 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q9YQ12 |
| Iupac Name | (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(acetyloxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNBQUUXWPDCLBL-SURDOKLXSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.768 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.639 |
| Compound Name | (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(acetyloxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.774932200000002 |
| Inchi | InChI=1S/C32H48O5/c1-20(2)9-8-10-22(28(35)36)23-13-17-32(7)25-11-12-26-29(4,24(25)14-18-31(23,32)6)16-15-27(34)30(26,5)19-37-21(3)33/h9,11,22-24,26H,8,10,12-19H2,1-7H3,(H,35,36)/t22-,23-,24-,26+,29+,30+,31-,32+/m0/s1 |
| Smiles | CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)[C@]4(C)COC(=O)C)C)C)C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all