methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-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-enoate
PubChem CID: 134139690
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3920873 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-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-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATBYRKMQOWDJFO-ZAGSNODCSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -5.275 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.626 |
| Compound Name | methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-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-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.856270200000003 |
| Inchi | InChI=1S/C31H48O4/c1-20(2)9-8-10-21(27(34)35-7)22-13-17-31(6)24-11-12-25-28(3,23(24)14-18-30(22,31)5)16-15-26(33)29(25,4)19-32/h9,11,21-23,25,32H,8,10,12-19H2,1-7H3/t21-,22-,23-,25+,28+,29+,30-,31+/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)CO)C)C)C)C(=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients