methyl (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
PubChem CID: 102253058
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C31H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRXAGZWWRWAQRP-GNUYNUDXSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.222 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.208 |
| Compound Name | methyl (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.490668600000003 |
| Inchi | InChI=1S/C31H52O4/c1-27(2,34)16-9-10-20(26(33)35-8)21-13-18-31(7)23-11-12-24-28(3,4)25(32)15-17-29(24,5)22(23)14-19-30(21,31)6/h20-21,24-25,32,34H,9-19H2,1-8H3/t20-,21-,24-,25+,29+,30-,31+/m0/s1 |
| Smiles | C[C@@]12CCC3=C([C@]1(CC[C@H]2[C@H](CCCC(C)(C)O)C(=O)OC)C)CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iva Asperifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients